Np mrd loader

Showing NP-Card for [D-Ser1,D-Asp3,Dha7]MC‐LR (NP0007323)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2020-12-09 04:09:20 UTC
Updated at2021-07-15 16:57:16 UTC
NP-MRD IDNP0007323
Secondary Accession NumbersNone
Natural Product Identification
Common Name[D-Ser1,D-Asp3,Dha7]MC‐LR
Provided ByNPAtlasNPAtlas Logo
Description[D-Ser1,D-Asp3,Dha7]MC-LR belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. [D-Ser1,D-Asp3,Dha7]MC‐LR is found in Hapalosiphon. Based on a literature review very few articles have been published on [D-Ser1,D-Asp3,Dha7]MC-LR.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0007323 ([D-Ser1,D-Asp3,Dha7]MC‐LR)


  Mrv1652307012119513D          

140141  0  0  0  0            999 V2000
   -5.9156   -7.4699    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667   -6.6996   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -6.8354   -0.6405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   -5.7965   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -5.8867   -1.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -4.5501   -0.1855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6582   -4.4290    0.2298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4805   -3.2287    1.0842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4545   -2.1206    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -1.5318    1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   -1.8912   -0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -2.7340    1.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808   -1.8597    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603   -2.4664   -0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -0.3901    0.5064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3755    0.1855    1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230    0.0316   -0.8181 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7461   -0.0785   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    0.7505   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259    0.2815   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2852   -1.2117   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    0.9498   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6225    0.5451   -0.3134 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5245    0.9644   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8308   -0.8225    0.1968 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0181   -0.9513    1.1963 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3935   -0.7960    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0579    0.4072    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4775    0.3928    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2316   -0.7464    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5212   -1.9230    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2132   -1.9902    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4538   -1.6776   -0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1583   -2.9926   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    1.1254   -1.4722 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    2.4226   -1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    2.6269   -3.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    3.7289   -1.0791 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2769    3.7385    0.3080 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1668    5.0624    1.0120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1828    5.6177    1.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0642    6.9093    1.9094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    8.0082    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    8.0215   -0.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    9.2353    1.8810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    4.3570   -1.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    3.7577   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544    3.9624   -2.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    2.8921   -0.1019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5498    2.5619    0.0314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8843    2.7637    1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959    1.8456    2.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543    4.0596    2.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    1.1206   -0.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983    0.4783   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -0.1356   -2.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449    0.3430   -0.8505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5376    0.4357    0.5650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0518    0.3156    0.4876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7311    0.3111    1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6674    1.5214   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -0.8732   -1.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3805   -2.1790   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6981   -2.6869   -2.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4887   -3.3500   -0.4350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6666   -3.1699    0.5148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8786   -4.2422    1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289   -4.5588   -1.2354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6053   -5.9018   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7457   -6.5125   -1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015   -8.1415    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8788   -7.4421    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278   -7.8039   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -3.7162   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -4.6096    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -5.3718    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -4.3368   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -3.5130    2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -2.3762   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -3.1316    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.0649    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -0.6758    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    0.9833    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.5129    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -0.9536   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -1.0404   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    1.7078   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836   -1.3592   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033   -1.6027   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -1.8514    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    2.0623   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518    1.2519    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3335    1.6496   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9749    0.1177   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9156    1.6103   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618   -1.2779    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6738   -0.1947    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8109   -1.9241    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5104    1.3398    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9239    1.3867    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2937   -0.7363    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1564   -2.8522    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6356   -2.9048    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7396   -3.6590   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674   -3.3293    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059   -3.2233   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    0.7558   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    4.4528   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020    3.5742    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    2.9226    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    5.0140    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    5.8600    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    5.8666    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959    5.0171    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622    7.8562   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982    8.1918   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343    9.3806    2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   10.0298    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    5.3120   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    3.2599    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    1.9098   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314    3.2063   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653    4.7396    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228    0.6006    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716    1.2765   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3806    1.4755    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075   -0.2792    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3881   -0.5372   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4106    1.1262    2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5255   -0.6432    2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8492    0.4479    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7831    1.3350   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4018    1.5501   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4728    2.4630    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3012   -0.5680   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297   -3.4923    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3627   -2.3267    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5609   -2.9588   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8132   -4.1806    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7392   -4.3394   -2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  3  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 50 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 57 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 65 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69  2  1  0  0  0  0
 32 27  1  0  0  0  0
  1 71  1  0  0  0  0
  1 72  1  0  0  0  0
  3 73  1  0  0  0  0
  6 74  1  0  0  0  0
  6 75  1  0  0  0  0
  7 76  1  0  0  0  0
  7 77  1  0  0  0  0
  8 78  1  1  0  0  0
 11 79  1  0  0  0  0
 12 80  1  0  0  0  0
 15 81  1  6  0  0  0
 16 82  1  0  0  0  0
 16 83  1  0  0  0  0
 16 84  1  0  0  0  0
 17 85  1  6  0  0  0
 18 86  1  0  0  0  0
 19 87  1  0  0  0  0
 21 88  1  0  0  0  0
 21 89  1  0  0  0  0
 21 90  1  0  0  0  0
 22 91  1  0  0  0  0
 23 92  1  1  0  0  0
 24 93  1  0  0  0  0
 24 94  1  0  0  0  0
 24 95  1  0  0  0  0
 25 96  1  1  0  0  0
 26 97  1  0  0  0  0
 26 98  1  0  0  0  0
 28 99  1  0  0  0  0
 29100  1  0  0  0  0
 30101  1  0  0  0  0
 31102  1  0  0  0  0
 32103  1  0  0  0  0
 34104  1  0  0  0  0
 34105  1  0  0  0  0
 34106  1  0  0  0  0
 35107  1  0  0  0  0
 38108  1  6  0  0  0
 39109  1  0  0  0  0
 39110  1  0  0  0  0
 40111  1  0  0  0  0
 40112  1  0  0  0  0
 41113  1  0  0  0  0
 41114  1  0  0  0  0
 44115  1  0  0  0  0
 44116  1  0  0  0  0
 45117  1  0  0  0  0
 45118  1  0  0  0  0
 46119  1  0  0  0  0
 49120  1  0  0  0  0
 49121  1  0  0  0  0
 50122  1  6  0  0  0
 53123  1  0  0  0  0
 54124  1  0  0  0  0
 57125  1  6  0  0  0
 58126  1  0  0  0  0
 58127  1  0  0  0  0
 59128  1  6  0  0  0
 60129  1  0  0  0  0
 60130  1  0  0  0  0
 60131  1  0  0  0  0
 61132  1  0  0  0  0
 61133  1  0  0  0  0
 61134  1  0  0  0  0
 62135  1  0  0  0  0
 65136  1  1  0  0  0
 66137  1  0  0  0  0
 66138  1  0  0  0  0
 67139  1  0  0  0  0
 68140  1  0  0  0  0
M  END
Download

3D MOL for NP0007323 ([D-Ser1,D-Asp3,Dha7]MC‐LR)

     RDKit          3D

140141  0  0  0  0  0  0  0  0999 V2000
   -5.9156   -7.4699    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667   -6.6996   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -6.8354   -0.6405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   -5.7965   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -5.8867   -1.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -4.5501   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582   -4.4290    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -3.2287    1.0842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4545   -2.1206    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -1.5318    1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   -1.8912   -0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -2.7340    1.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808   -1.8597    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603   -2.4664   -0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -0.3901    0.5064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3755    0.1855    1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230    0.0316   -0.8181 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7461   -0.0785   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    0.7505   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259    0.2815   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2852   -1.2117   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    0.9498   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6225    0.5451   -0.3134 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5245    0.9644   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8308   -0.8225    0.1968 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0181   -0.9513    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935   -0.7960    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0579    0.4072    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4775    0.3928    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2316   -0.7464    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5212   -1.9230    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2132   -1.9902    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4538   -1.6776   -0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1583   -2.9926   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    1.1254   -1.4722 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    2.4226   -1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    2.6269   -3.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    3.7289   -1.0791 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2769    3.7385    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668    5.0624    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    5.6177    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    6.9093    1.9094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    8.0082    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    8.0215   -0.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    9.2353    1.8810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    4.3570   -1.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    3.7577   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544    3.9624   -2.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    2.8921   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498    2.5619    0.0314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8843    2.7637    1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959    1.8456    2.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543    4.0596    2.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    1.1206   -0.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983    0.4783   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -0.1356   -2.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449    0.3430   -0.8505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5376    0.4357    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0518    0.3156    0.4876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7311    0.3111    1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6674    1.5214   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -0.8732   -1.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3805   -2.1790   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6981   -2.6869   -2.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4887   -3.3500   -0.4350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6666   -3.1699    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8786   -4.2422    1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289   -4.5588   -1.2354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6053   -5.9018   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7457   -6.5125   -1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015   -8.1415    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8788   -7.4421    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278   -7.8039   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -3.7162   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -4.6096    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -5.3718    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -4.3368   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -3.5130    2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -2.3762   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -3.1316    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.0649    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -0.6758    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    0.9833    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.5129    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -0.9536   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -1.0404   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    1.7078   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836   -1.3592   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033   -1.6027   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -1.8514    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    2.0623   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518    1.2519    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3335    1.6496   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9749    0.1177   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9156    1.6103   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618   -1.2779    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6738   -0.1947    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8109   -1.9241    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5104    1.3398    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9239    1.3867    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2937   -0.7363    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1564   -2.8522    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6356   -2.9048    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7396   -3.6590   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674   -3.3293    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059   -3.2233   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    0.7558   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    4.4528   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020    3.5742    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    2.9226    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    5.0140    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    5.8600    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    5.8666    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959    5.0171    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622    7.8562   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982    8.1918   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343    9.3806    2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   10.0298    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    5.3120   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    3.2599    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    1.9098   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314    3.2063   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653    4.7396    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228    0.6006    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716    1.2765   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3806    1.4755    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075   -0.2792    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3881   -0.5372   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4106    1.1262    2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5255   -0.6432    2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8492    0.4479    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7831    1.3350   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4018    1.5501   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4728    2.4630    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3012   -0.5680   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297   -3.4923    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3627   -2.3267    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5609   -2.9588   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8132   -4.1806    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7392   -4.3394   -2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  1  0
 17 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 43 45  1  0
 38 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 50 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 57 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 65 68  1  0
 68 69  1  0
 69 70  2  0
 69  2  1  0
 32 27  1  0
  1 71  1  0
  1 72  1  0
  3 73  1  0
  6 74  1  0
  6 75  1  0
  7 76  1  0
  7 77  1  0
  8 78  1  1
 11 79  1  0
 12 80  1  0
 15 81  1  6
 16 82  1  0
 16 83  1  0
 16 84  1  0
 17 85  1  6
 18 86  1  0
 19 87  1  0
 21 88  1  0
 21 89  1  0
 21 90  1  0
 22 91  1  0
 23 92  1  1
 24 93  1  0
 24 94  1  0
 24 95  1  0
 25 96  1  1
 26 97  1  0
 26 98  1  0
 28 99  1  0
 29100  1  0
 30101  1  0
 31102  1  0
 32103  1  0
 34104  1  0
 34105  1  0
 34106  1  0
 35107  1  0
 38108  1  6
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 41113  1  0
 41114  1  0
 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 46119  1  0
 49120  1  0
 49121  1  0
 50122  1  6
 53123  1  0
 54124  1  0
 57125  1  6
 58126  1  0
 58127  1  0
 59128  1  6
 60129  1  0
 60130  1  0
 60131  1  0
 61132  1  0
 61133  1  0
 61134  1  0
 62135  1  0
 65136  1  1
 66137  1  0
 66138  1  0
 67139  1  0
 68140  1  0
M  END
Download

3D SDF for NP0007323 ([D-Ser1,D-Asp3,Dha7]MC‐LR)


  Mrv1652307012119513D          

140141  0  0  0  0            999 V2000
   -5.9156   -7.4699    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667   -6.6996   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -6.8354   -0.6405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   -5.7965   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -5.8867   -1.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -4.5501   -0.1855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6582   -4.4290    0.2298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4805   -3.2287    1.0842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4545   -2.1206    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -1.5318    1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   -1.8912   -0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -2.7340    1.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808   -1.8597    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603   -2.4664   -0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -0.3901    0.5064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3755    0.1855    1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230    0.0316   -0.8181 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7461   -0.0785   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    0.7505   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259    0.2815   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2852   -1.2117   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    0.9498   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6225    0.5451   -0.3134 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5245    0.9644   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8308   -0.8225    0.1968 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0181   -0.9513    1.1963 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3935   -0.7960    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0579    0.4072    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4775    0.3928    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2316   -0.7464    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5212   -1.9230    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2132   -1.9902    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4538   -1.6776   -0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1583   -2.9926   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    1.1254   -1.4722 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    2.4226   -1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    2.6269   -3.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    3.7289   -1.0791 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2769    3.7385    0.3080 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1668    5.0624    1.0120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1828    5.6177    1.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0642    6.9093    1.9094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    8.0082    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    8.0215   -0.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    9.2353    1.8810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    4.3570   -1.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    3.7577   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544    3.9624   -2.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    2.8921   -0.1019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5498    2.5619    0.0314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8843    2.7637    1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959    1.8456    2.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543    4.0596    2.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    1.1206   -0.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983    0.4783   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -0.1356   -2.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449    0.3430   -0.8505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5376    0.4357    0.5650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0518    0.3156    0.4876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7311    0.3111    1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6674    1.5214   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -0.8732   -1.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3805   -2.1790   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6981   -2.6869   -2.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4887   -3.3500   -0.4350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6666   -3.1699    0.5148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8786   -4.2422    1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289   -4.5588   -1.2354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6053   -5.9018   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7457   -6.5125   -1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015   -8.1415    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8788   -7.4421    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278   -7.8039   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -3.7162   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -4.6096    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -5.3718    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -4.3368   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -3.5130    2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -2.3762   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -3.1316    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.0649    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -0.6758    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    0.9833    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.5129    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -0.9536   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -1.0404   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    1.7078   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836   -1.3592   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033   -1.6027   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -1.8514    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    2.0623   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518    1.2519    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3335    1.6496   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9749    0.1177   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9156    1.6103   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618   -1.2779    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6738   -0.1947    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8109   -1.9241    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5104    1.3398    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9239    1.3867    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2937   -0.7363    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1564   -2.8522    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6356   -2.9048    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7396   -3.6590   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674   -3.3293    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059   -3.2233   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    0.7558   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    4.4528   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020    3.5742    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    2.9226    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    5.0140    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    5.8600    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    5.8666    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959    5.0171    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622    7.8562   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982    8.1918   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343    9.3806    2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   10.0298    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    5.3120   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    3.2599    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    1.9098   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314    3.2063   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653    4.7396    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228    0.6006    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716    1.2765   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3806    1.4755    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075   -0.2792    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3881   -0.5372   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4106    1.1262    2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5255   -0.6432    2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8492    0.4479    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7831    1.3350   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4018    1.5501   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4728    2.4630    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3012   -0.5680   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297   -3.4923    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3627   -2.3267    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5609   -2.9588   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8132   -4.1806    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7392   -4.3394   -2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  3  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 50 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 57 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 65 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69  2  1  0  0  0  0
 32 27  1  0  0  0  0
  1 71  1  0  0  0  0
  1 72  1  0  0  0  0
  3 73  1  0  0  0  0
  6 74  1  0  0  0  0
  6 75  1  0  0  0  0
  7 76  1  0  0  0  0
  7 77  1  0  0  0  0
  8 78  1  1  0  0  0
 11 79  1  0  0  0  0
 12 80  1  0  0  0  0
 15 81  1  6  0  0  0
 16 82  1  0  0  0  0
 16 83  1  0  0  0  0
 16 84  1  0  0  0  0
 17 85  1  6  0  0  0
 18 86  1  0  0  0  0
 19 87  1  0  0  0  0
 21 88  1  0  0  0  0
 21 89  1  0  0  0  0
 21 90  1  0  0  0  0
 22 91  1  0  0  0  0
 23 92  1  1  0  0  0
 24 93  1  0  0  0  0
 24 94  1  0  0  0  0
 24 95  1  0  0  0  0
 25 96  1  1  0  0  0
 26 97  1  0  0  0  0
 26 98  1  0  0  0  0
 28 99  1  0  0  0  0
 29100  1  0  0  0  0
 30101  1  0  0  0  0
 31102  1  0  0  0  0
 32103  1  0  0  0  0
 34104  1  0  0  0  0
 34105  1  0  0  0  0
 34106  1  0  0  0  0
 35107  1  0  0  0  0
 38108  1  6  0  0  0
 39109  1  0  0  0  0
 39110  1  0  0  0  0
 40111  1  0  0  0  0
 40112  1  0  0  0  0
 41113  1  0  0  0  0
 41114  1  0  0  0  0
 44115  1  0  0  0  0
 44116  1  0  0  0  0
 45117  1  0  0  0  0
 45118  1  0  0  0  0
 46119  1  0  0  0  0
 49120  1  0  0  0  0
 49121  1  0  0  0  0
 50122  1  6  0  0  0
 53123  1  0  0  0  0
 54124  1  0  0  0  0
 57125  1  6  0  0  0
 58126  1  0  0  0  0
 58127  1  0  0  0  0
 59128  1  6  0  0  0
 60129  1  0  0  0  0
 60130  1  0  0  0  0
 60131  1  0  0  0  0
 61132  1  0  0  0  0
 61133  1  0  0  0  0
 61134  1  0  0  0  0
 62135  1  0  0  0  0
 65136  1  1  0  0  0
 66137  1  0  0  0  0
 66138  1  0  0  0  0
 67139  1  0  0  0  0
 68140  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007323

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H70N10O13/c1-25(2)20-34-43(64)56-35(46(68)69)23-39(60)52-32(14-11-19-50-47(48)49)42(63)53-31(16-15-26(3)21-27(4)37(70-7)22-30-12-9-8-10-13-30)28(5)40(61)54-33(45(66)67)17-18-38(59)51-29(6)41(62)57-36(24-58)44(65)55-34/h8-10,12-13,15-16,21,25,27-28,31-37,58H,6,11,14,17-20,22-24H2,1-5,7H3,(H,51,59)(H,52,60)(H,53,63)(H,54,61)(H,55,65)(H,56,64)(H,57,62)(H,66,67)(H,68,69)(H4,48,49,50)/b16-15+,26-21+/t27-,28-,31-,32-,33+,34-,35+,36+,37-/m0/s1

> <INCHI_KEY>
PFBNCGWLTHYUQJ-VPQOBCRSSA-N

> <FORMULA>
C47H70N10O13

> <MOLECULAR_WEIGHT>
983.134

> <EXACT_MASS>
982.512382354

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
104.7954974727041

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-5-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-19-methyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-3.2380363861593566

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.640423353148698

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0314895978294936

> <JCHEM_PKA_STRONGEST_BASIC>
10.821788189636843

> <JCHEM_POLAR_SURFACE_AREA>
372.1599999999999

> <JCHEM_REFRACTIVITY>
255.35420000000025

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-5-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-19-methyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0007323 ([D-Ser1,D-Asp3,Dha7]MC‐LR)

     RDKit          3D

140141  0  0  0  0  0  0  0  0999 V2000
   -5.9156   -7.4699    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667   -6.6996   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -6.8354   -0.6405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   -5.7965   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -5.8867   -1.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -4.5501   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582   -4.4290    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -3.2287    1.0842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4545   -2.1206    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -1.5318    1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   -1.8912   -0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -2.7340    1.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808   -1.8597    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603   -2.4664   -0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -0.3901    0.5064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3755    0.1855    1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230    0.0316   -0.8181 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7461   -0.0785   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    0.7505   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259    0.2815   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2852   -1.2117   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    0.9498   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6225    0.5451   -0.3134 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5245    0.9644   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8308   -0.8225    0.1968 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0181   -0.9513    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935   -0.7960    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0579    0.4072    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4775    0.3928    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2316   -0.7464    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5212   -1.9230    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2132   -1.9902    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4538   -1.6776   -0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1583   -2.9926   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    1.1254   -1.4722 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    2.4226   -1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    2.6269   -3.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    3.7289   -1.0791 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2769    3.7385    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668    5.0624    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    5.6177    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    6.9093    1.9094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    8.0082    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    8.0215   -0.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    9.2353    1.8810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    4.3570   -1.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    3.7577   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544    3.9624   -2.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    2.8921   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498    2.5619    0.0314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8843    2.7637    1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959    1.8456    2.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543    4.0596    2.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    1.1206   -0.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983    0.4783   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -0.1356   -2.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449    0.3430   -0.8505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5376    0.4357    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0518    0.3156    0.4876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7311    0.3111    1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6674    1.5214   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -0.8732   -1.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3805   -2.1790   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6981   -2.6869   -2.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4887   -3.3500   -0.4350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6666   -3.1699    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8786   -4.2422    1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289   -4.5588   -1.2354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6053   -5.9018   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7457   -6.5125   -1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015   -8.1415    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8788   -7.4421    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278   -7.8039   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -3.7162   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -4.6096    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -5.3718    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -4.3368   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -3.5130    2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -2.3762   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -3.1316    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.0649    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -0.6758    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    0.9833    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.5129    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -0.9536   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -1.0404   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    1.7078   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836   -1.3592   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033   -1.6027   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -1.8514    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    2.0623   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518    1.2519    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3335    1.6496   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9749    0.1177   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9156    1.6103   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618   -1.2779    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6738   -0.1947    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8109   -1.9241    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5104    1.3398    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9239    1.3867    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2937   -0.7363    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1564   -2.8522    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6356   -2.9048    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7396   -3.6590   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674   -3.3293    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059   -3.2233   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    0.7558   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    4.4528   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020    3.5742    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    2.9226    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    5.0140    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    5.8600    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    5.8666    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959    5.0171    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622    7.8562   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982    8.1918   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343    9.3806    2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   10.0298    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    5.3120   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    3.2599    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    1.9098   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314    3.2063   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653    4.7396    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228    0.6006    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716    1.2765   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3806    1.4755    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075   -0.2792    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3881   -0.5372   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4106    1.1262    2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5255   -0.6432    2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8492    0.4479    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7831    1.3350   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4018    1.5501   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4728    2.4630    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3012   -0.5680   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297   -3.4923    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3627   -2.3267    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5609   -2.9588   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8132   -4.1806    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7392   -4.3394   -2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  1  0
 17 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 43 45  1  0
 38 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 50 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 57 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 65 68  1  0
 68 69  1  0
 69 70  2  0
 69  2  1  0
 32 27  1  0
  1 71  1  0
  1 72  1  0
  3 73  1  0
  6 74  1  0
  6 75  1  0
  7 76  1  0
  7 77  1  0
  8 78  1  1
 11 79  1  0
 12 80  1  0
 15 81  1  6
 16 82  1  0
 16 83  1  0
 16 84  1  0
 17 85  1  6
 18 86  1  0
 19 87  1  0
 21 88  1  0
 21 89  1  0
 21 90  1  0
 22 91  1  0
 23 92  1  1
 24 93  1  0
 24 94  1  0
 24 95  1  0
 25 96  1  1
 26 97  1  0
 26 98  1  0
 28 99  1  0
 29100  1  0
 30101  1  0
 31102  1  0
 32103  1  0
 34104  1  0
 34105  1  0
 34106  1  0
 35107  1  0
 38108  1  6
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 41113  1  0
 41114  1  0
 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 46119  1  0
 49120  1  0
 49121  1  0
 50122  1  6
 53123  1  0
 54124  1  0
 57125  1  6
 58126  1  0
 58127  1  0
 59128  1  6
 60129  1  0
 60130  1  0
 60131  1  0
 61132  1  0
 61133  1  0
 61134  1  0
 62135  1  0
 65136  1  1
 66137  1  0
 66138  1  0
 67139  1  0
 68140  1  0
M  END
Download

PDB for NP0007323 ([D-Ser1,D-Asp3,Dha7]MC‐LR)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.916  -7.470   0.798  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.567  -6.700  -0.234  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.212  -6.835  -0.641  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.294  -5.797  -0.979  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.566  -5.887  -1.990  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.135  -4.550  -0.186  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.658  -4.429   0.230  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.480  -3.229   1.084  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.454  -2.121   0.632  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.177  -1.532   1.341  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.309  -1.891  -0.785  0.00  0.00           O+0
HETATM   12  N   UNK     0      -0.179  -2.734   1.389  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.581  -1.860   0.640  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.460  -2.466  -0.163  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.625  -0.390   0.506  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.375   0.186   1.702  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.323   0.032  -0.818  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.746  -0.079  -0.664  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.768   0.751  -0.872  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.126   0.282  -0.607  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.285  -1.212  -0.781  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.214   0.950  -0.614  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.622   0.545  -0.313  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.524   0.964  -1.472  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.831  -0.823   0.197  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.018  -0.951   1.196  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.393  -0.796   0.952  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.058   0.407   0.855  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.477   0.393   0.786  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.232  -0.746   0.798  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.521  -1.923   0.882  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.213  -1.990   0.958  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.454  -1.678  -0.811  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.158  -2.993  -0.590  0.00  0.00           C+0
HETATM   35  N   UNK     0       0.709   1.125  -1.472  0.00  0.00           N+0
HETATM   36  C   UNK     0       0.927   2.423  -1.815  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.319   2.627  -3.046  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.817   3.729  -1.079  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.277   3.739   0.308  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.167   5.062   1.012  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.183   5.618   1.218  0.00  0.00           C+0
HETATM   42  N   UNK     0      -0.064   6.909   1.909  0.00  0.00           N+0
HETATM   43  C   UNK     0       0.008   8.008   1.220  0.00  0.00           C+0
HETATM   44  N   UNK     0      -0.017   8.021  -0.197  0.00  0.00           N+0
HETATM   45  N   UNK     0       0.074   9.235   1.881  0.00  0.00           N+0
HETATM   46  N   UNK     0      -0.443   4.357  -1.411  0.00  0.00           N+0
HETATM   47  C   UNK     0      -1.750   3.758  -1.261  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.654   3.962  -2.094  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.046   2.892  -0.102  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.550   2.562   0.031  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.884   2.764   1.473  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.196   1.846   2.263  0.00  0.00           O+0
HETATM   53  O   UNK     0      -3.854   4.060   2.002  0.00  0.00           O+0
HETATM   54  N   UNK     0      -3.636   1.121  -0.306  0.00  0.00           N+0
HETATM   55  C   UNK     0      -4.598   0.478  -1.056  0.00  0.00           C+0
HETATM   56  O   UNK     0      -4.217  -0.136  -2.165  0.00  0.00           O+0
HETATM   57  C   UNK     0      -6.045   0.343  -0.851  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.538   0.436   0.565  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.052   0.316   0.488  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.731   0.311   1.834  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.667   1.521  -0.255  0.00  0.00           C+0
HETATM   62  N   UNK     0      -6.600  -0.873  -1.501  0.00  0.00           N+0
HETATM   63  C   UNK     0      -6.380  -2.179  -1.270  0.00  0.00           C+0
HETATM   64  O   UNK     0      -5.698  -2.687  -2.437  0.00  0.00           O+0
HETATM   65  C   UNK     0      -6.489  -3.350  -0.435  0.00  0.00           C+0
HETATM   66  C   UNK     0      -7.667  -3.170   0.515  0.00  0.00           C+0
HETATM   67  O   UNK     0      -7.879  -4.242   1.367  0.00  0.00           O+0
HETATM   68  N   UNK     0      -6.629  -4.559  -1.235  0.00  0.00           N+0
HETATM   69  C   UNK     0      -6.605  -5.902  -0.863  0.00  0.00           C+0
HETATM   70  O   UNK     0      -7.746  -6.513  -1.161  0.00  0.00           O+0
HETATM   71  H   UNK     0      -5.202  -8.142   1.266  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.879  -7.442   1.237  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.728  -7.804  -0.702  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.515  -3.716  -0.761  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.701  -4.610   0.785  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.358  -5.372   0.741  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.015  -4.337  -0.670  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.928  -3.513   2.120  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.651  -2.376  -1.349  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.263  -3.132   2.282  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.371   0.065   0.522  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.915  -0.676   2.237  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.052   0.983   1.429  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.629   0.513   2.443  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.083  -0.954  -1.450  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.090  -1.040  -0.178  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.601   1.708  -1.255  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.084  -1.359  -1.574  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.403  -1.603  -1.462  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.210  -1.851   0.037  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.044   2.062  -0.843  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.952   1.252   0.518  0.00  0.00           H+0
HETATM   93  H   UNK     0       9.334   1.650  -1.185  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.975   0.118  -2.024  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.916   1.610  -2.197  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.062  -1.278   0.771  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.674  -0.195   2.029  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.811  -1.924   1.788  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.510   1.340   0.834  0.00  0.00           H+0
HETATM  100  H   UNK     0      12.924   1.387   0.727  0.00  0.00           H+0
HETATM  101  H   UNK     0      14.294  -0.736   0.767  0.00  0.00           H+0
HETATM  102  H   UNK     0      13.156  -2.852   0.916  0.00  0.00           H+0
HETATM  103  H   UNK     0      10.636  -2.905   1.031  0.00  0.00           H+0
HETATM  104  H   UNK     0       8.740  -3.659  -1.303  0.00  0.00           H+0
HETATM  105  H   UNK     0       8.267  -3.329   0.467  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.106  -3.223  -0.846  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.311   0.756  -1.831  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.582   4.453  -1.590  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.402   3.574   0.272  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.855   2.923   0.942  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.651   5.014   2.042  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.764   5.860   0.471  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.783   5.867   0.336  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.796   5.017   1.958  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.862   7.856  -0.715  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.898   8.192  -0.701  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.734   9.381   2.663  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.552  10.030   1.620  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.443   5.312  -1.827  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.729   3.260   0.867  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.542   1.910  -0.344  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.131   3.206  -0.594  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.565   4.740   1.783  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.823   0.601   0.090  0.00  0.00           H+0
HETATM  125  H   UNK     0      -6.472   1.276  -1.346  0.00  0.00           H+0
HETATM  126  H   UNK     0      -6.381   1.476   0.927  0.00  0.00           H+0
HETATM  127  H   UNK     0      -6.107  -0.279   1.271  0.00  0.00           H+0
HETATM  128  H   UNK     0      -8.388  -0.537  -0.104  0.00  0.00           H+0
HETATM  129  H   UNK     0      -8.411   1.126   2.516  0.00  0.00           H+0
HETATM  130  H   UNK     0      -8.525  -0.643   2.375  0.00  0.00           H+0
HETATM  131  H   UNK     0      -9.849   0.448   1.707  0.00  0.00           H+0
HETATM  132  H   UNK     0      -9.783   1.335  -0.133  0.00  0.00           H+0
HETATM  133  H   UNK     0      -8.402   1.550  -1.314  0.00  0.00           H+0
HETATM  134  H   UNK     0      -8.473   2.463   0.255  0.00  0.00           H+0
HETATM  135  H   UNK     0      -7.301  -0.568  -2.283  0.00  0.00           H+0
HETATM  136  H   UNK     0      -5.630  -3.492   0.253  0.00  0.00           H+0
HETATM  137  H   UNK     0      -7.363  -2.327   1.207  0.00  0.00           H+0
HETATM  138  H   UNK     0      -8.561  -2.959  -0.054  0.00  0.00           H+0
HETATM  139  H   UNK     0      -8.813  -4.181   1.757  0.00  0.00           H+0
HETATM  140  H   UNK     0      -6.739  -4.339  -2.281  0.00  0.00           H+0
CONECT    1    2   71   72                                                  
CONECT    2    1    3   69                                                  
CONECT    3    2    4   73                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   74   75                                             
CONECT    7    6    8   76   77                                             
CONECT    8    7    9   12   78                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   79                                                       
CONECT   12    8   13   80                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   81                                             
CONECT   16   15   82   83   84                                             
CONECT   17   15   18   35   85                                             
CONECT   18   17   19   86                                                  
CONECT   19   18   20   87                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   88   89   90                                             
CONECT   22   20   23   91                                                  
CONECT   23   22   24   25   92                                             
CONECT   24   23   93   94   95                                             
CONECT   25   23   26   33   96                                             
CONECT   26   25   27   97   98                                             
CONECT   27   26   28   32                                                  
CONECT   28   27   29   99                                                  
CONECT   29   28   30  100                                                  
CONECT   30   29   31  101                                                  
CONECT   31   30   32  102                                                  
CONECT   32   31   27  103                                                  
CONECT   33   25   34                                                       
CONECT   34   33  104  105  106                                             
CONECT   35   17   36  107                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   46  108                                             
CONECT   39   38   40  109  110                                             
CONECT   40   39   41  111  112                                             
CONECT   41   40   42  113  114                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43  115  116                                                  
CONECT   45   43  117  118                                                  
CONECT   46   38   47  119                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50  120  121                                             
CONECT   50   49   51   54  122                                             
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51  123                                                       
CONECT   54   50   55  124                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   62  125                                             
CONECT   58   57   59  126  127                                             
CONECT   59   58   60   61  128                                             
CONECT   60   59  129  130  131                                             
CONECT   61   59  132  133  134                                             
CONECT   62   57   63  135                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   68  136                                             
CONECT   66   65   67  137  138                                             
CONECT   67   66  139                                                       
CONECT   68   65   69  140                                                  
CONECT   69   68   70    2                                                  
CONECT   70   69                                                            
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    3                                                            
CONECT   74    6                                                            
CONECT   75    6                                                            
CONECT   76    7                                                            
CONECT   77    7                                                            
CONECT   78    8                                                            
CONECT   79   11                                                            
CONECT   80   12                                                            
CONECT   81   15                                                            
CONECT   82   16                                                            
CONECT   83   16                                                            
CONECT   84   16                                                            
CONECT   85   17                                                            
CONECT   86   18                                                            
CONECT   87   19                                                            
CONECT   88   21                                                            
CONECT   89   21                                                            
CONECT   90   21                                                            
CONECT   91   22                                                            
CONECT   92   23                                                            
CONECT   93   24                                                            
CONECT   94   24                                                            
CONECT   95   24                                                            
CONECT   96   25                                                            
CONECT   97   26                                                            
CONECT   98   26                                                            
CONECT   99   28                                                            
CONECT  100   29                                                            
CONECT  101   30                                                            
CONECT  102   31                                                            
CONECT  103   32                                                            
CONECT  104   34                                                            
CONECT  105   34                                                            
CONECT  106   34                                                            
CONECT  107   35                                                            
CONECT  108   38                                                            
CONECT  109   39                                                            
CONECT  110   39                                                            
CONECT  111   40                                                            
CONECT  112   40                                                            
CONECT  113   41                                                            
CONECT  114   41                                                            
CONECT  115   44                                                            
CONECT  116   44                                                            
CONECT  117   45                                                            
CONECT  118   45                                                            
CONECT  119   46                                                            
CONECT  120   49                                                            
CONECT  121   49                                                            
CONECT  122   50                                                            
CONECT  123   53                                                            
CONECT  124   54                                                            
CONECT  125   57                                                            
CONECT  126   58                                                            
CONECT  127   58                                                            
CONECT  128   59                                                            
CONECT  129   60                                                            
CONECT  130   60                                                            
CONECT  131   60                                                            
CONECT  132   61                                                            
CONECT  133   61                                                            
CONECT  134   61                                                            
CONECT  135   62                                                            
CONECT  136   65                                                            
CONECT  137   66                                                            
CONECT  138   66                                                            
CONECT  139   67                                                            
CONECT  140   68                                                            
MASTER        0    0    0    0    0    0    0    0  140    0  282    0
END
Download

3D PDB for NP0007323 ([D-Ser1,D-Asp3,Dha7]MC‐LR)

Download
SMILES for NP0007323 ([D-Ser1,D-Asp3,Dha7]MC‐LR)
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
Download
INCHI for NP0007323 ([D-Ser1,D-Asp3,Dha7]MC‐LR)
InChI=1S/C47H70N10O13/c1-25(2)20-34-43(64)56-35(46(68)69)23-39(60)52-32(14-11-19-50-47(48)49)42(63)53-31(16-15-26(3)21-27(4)37(70-7)22-30-12-9-8-10-13-30)28(5)40(61)54-33(45(66)67)17-18-38(59)51-29(6)41(62)57-36(24-58)44(65)55-34/h8-10,12-13,15-16,21,25,27-28,31-37,58H,6,11,14,17-20,22-24H2,1-5,7H3,(H,51,59)(H,52,60)(H,53,63)(H,54,61)(H,55,65)(H,56,64)(H,57,62)(H,66,67)(H,68,69)(H4,48,49,50)/b16-15+,26-21+/t27-,28-,31-,32-,33+,34-,35+,36+,37-/m0/s1
Download
View in JSmolView NMR Assignments
Synonyms
ValueSource
(5R,8S,11R,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-3,6,9,13,16,20,25-heptahydroxy-5-(hydroxymethyl)-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-19-methyl-2-methylidene-8-(2-methylpropyl)-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylateGenerator
Chemical FormulaC47H70N10O13
Average Mass983.1340 Da
Monoisotopic Mass982.51238 Da
IUPAC Name(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-5-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-19-methyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
Traditional Name(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-5-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-19-methyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C47H70N10O13/c1-25(2)20-34-43(64)56-35(46(68)69)23-39(60)52-32(14-11-19-50-47(48)49)42(63)53-31(16-15-26(3)21-27(4)37(70-7)22-30-12-9-8-10-13-30)28(5)40(61)54-33(45(66)67)17-18-38(59)51-29(6)41(62)57-36(24-58)44(65)55-34/h8-10,12-13,15-16,21,25,27-28,31-37,58H,6,11,14,17-20,22-24H2,1-5,7H3,(H,51,59)(H,52,60)(H,53,63)(H,54,61)(H,55,65)(H,56,64)(H,57,62)(H,66,67)(H,68,69)(H4,48,49,50)/b16-15+,26-21+/t27-,28-,31-,32-,33+,34-,35+,36+,37-/m0/s1
InChI KeyPFBNCGWLTHYUQJ-VPQOBCRSSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
HapalosiphonNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassPeptidomimetics  
Sub ClassHybrid peptides  
Direct ParentHybrid peptides  
Alternative Parents
Substituents
  • Cyclic hybrid peptide
    • 

  • Alpha-amino acid or derivatives
    • 

  • Benzenoid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Monocyclic benzene moiety
    • 

  • Cyclic carboximidic acid
    • 

  • Guanidine
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Carboximidamide
    • 

  • Polyol
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Imine
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.43ALOGPS
logP-3.2ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)3.03ChemAxon
pKa (Strongest Basic)10.82ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area372.16 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity255.35 m³·mol⁻¹ChemAxon
Polarizability104.8 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA028689  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146684719  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References