Np mrd loader

Showing NP-Card for Cyanopeptolin CP990 (NP0018329)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2021-01-06 02:59:02 UTC
Updated at2021-07-15 17:27:55 UTC
NP-MRD IDNP0018329
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyanopeptolin CP990
Provided ByNPAtlasNPAtlas Logo
Description Cyanopeptolin CP990 is found in Nostoc edaphicum and Nostoc edaphicum CCNP1411. Based on a literature review very few articles have been published on 3-{[2,5-dibenzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxyhexylidene)amino]propanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0018329 (Cyanopeptolin CP990)


  Mrv1652307042107403D          

141144  0  0  0  0            999 V2000
   12.9993   -1.8298   -1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9044   -2.3206   -0.2164 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8885   -1.2401    0.1232 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2273   -0.6949   -1.0907 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2158    0.3702   -0.8750 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0472   -0.0095   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9840   -1.2120    0.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    0.9301    0.2366 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    0.5235    1.0333 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8368    1.3315    2.3149 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6903    2.7776    2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    3.2774    0.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468    3.6493    3.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    0.6075    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    1.0387   -0.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.2134    0.8919 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    0.2639    0.2204 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1610    1.1073    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097    0.4526    1.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    2.4743    0.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    3.2192   -0.1852 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0042    4.5250   -0.3577 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4517    4.4715   -0.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9687    5.9070   -0.8122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7623    6.6213    0.4401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542    7.6242    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    8.2769    1.7670 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    8.1089   -0.5934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    2.5397   -1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    2.5309   -2.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    1.8606   -1.8679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888    1.7190   -1.0216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0066    3.0044   -1.2353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0858    2.6675   -2.2440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1791    1.9126   -1.4111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2413    1.6089   -2.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4118    0.7078   -0.9738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    0.6253   -1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679   -0.1257   -2.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372   -0.1491   -0.0570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0799    0.2582    0.9030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3626    0.7766    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7506    2.0777    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9858    2.5100    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8607    1.5961   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4761    0.2894   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2654   -0.1423   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214   -1.0409    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -0.4453    1.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063   -2.4481    0.7188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -3.0718    2.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236   -3.3031   -0.3720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9781   -4.6594   -0.0462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2451   -4.6745    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4454   -4.4882   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6628   -4.5281    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7342   -4.7541    1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5935   -4.9404    2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3524   -4.8980    2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -3.4618   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7129   -3.2684   -2.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -3.8032   -1.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -3.0813   -0.4228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1053   -4.1331    0.1730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8693   -5.0812    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -4.9607   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -2.1368   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744   -2.2999   -2.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -1.1595   -0.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -1.1752    0.1205 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7130   -2.0209   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7915   -2.1364   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9818   -2.3287   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1402   -0.7446   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3686   -2.6510    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4400   -3.2168   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1649   -1.6941    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4390   -0.4631    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0456   -0.2697   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8218   -1.5547   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    1.2774   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8041    0.7121   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1081    1.8916   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0562   -0.5563    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7122    1.0945    2.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491    0.9537    2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789    3.3819    4.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451   -0.1411    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    0.6144   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    3.0850    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    3.4895    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396    5.2217    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036    5.0385   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466    3.9287   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554    4.0236    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    6.4516   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622    5.8870   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741    8.6480    2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    8.4044    2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    8.5328   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    8.0533   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    1.4389   -2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    1.5469    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531    3.8244   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311    3.3760   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101    1.9837   -3.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    3.5459   -2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953    2.6043   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9212    1.2670   -3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042   -0.9167   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3615   -0.6662    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6401    0.9029    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1034    2.8641    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3179    3.5403    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8387    1.8882   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1652   -0.4369   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9948   -1.1986   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507   -2.8520    2.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -4.1431    1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -2.5913    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988   -2.7837   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277   -5.3471    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2045   -5.2072   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3561   -4.3089   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5567   -4.3804    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6814   -4.7930    2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6405   -5.1210    3.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5049   -5.0749    2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -4.7113   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -2.4541    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -3.7364    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -4.6066    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -5.3687    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -6.0140    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -4.4213   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -5.2732   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -5.8846   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   -1.4611    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -2.7965    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -2.5951   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -1.4697   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 40 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 52 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 63 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 17  1  0  0  0  0
 38 32  1  0  0  0  0
 47 42  1  0  0  0  0
 59 54  1  0  0  0  0
  1 72  1  0  0  0  0
  1 73  1  0  0  0  0
  1 74  1  0  0  0  0
  2 75  1  0  0  0  0
  2 76  1  0  0  0  0
  3 77  1  0  0  0  0
  3 78  1  0  0  0  0
  4 79  1  0  0  0  0
  4 80  1  0  0  0  0
  5 81  1  0  0  0  0
  5 82  1  0  0  0  0
  8 83  1  0  0  0  0
  9 84  1  1  0  0  0
 10 85  1  0  0  0  0
 10 86  1  0  0  0  0
 13 87  1  0  0  0  0
 16 88  1  0  0  0  0
 17 89  1  6  0  0  0
 20 90  1  0  0  0  0
 21 91  1  1  0  0  0
 22 92  1  0  0  0  0
 22 93  1  0  0  0  0
 23 94  1  0  0  0  0
 23 95  1  0  0  0  0
 24 96  1  0  0  0  0
 24 97  1  0  0  0  0
 27 98  1  0  0  0  0
 27 99  1  0  0  0  0
 28100  1  0  0  0  0
 28101  1  0  0  0  0
 31102  1  0  0  0  0
 32103  1  1  0  0  0
 33104  1  0  0  0  0
 33105  1  0  0  0  0
 34106  1  0  0  0  0
 34107  1  0  0  0  0
 35108  1  1  0  0  0
 36109  1  0  0  0  0
 40110  1  6  0  0  0
 41111  1  0  0  0  0
 41112  1  0  0  0  0
 43113  1  0  0  0  0
 44114  1  0  0  0  0
 45115  1  0  0  0  0
 46116  1  0  0  0  0
 47117  1  0  0  0  0
 51118  1  0  0  0  0
 51119  1  0  0  0  0
 51120  1  0  0  0  0
 52121  1  6  0  0  0
 53122  1  0  0  0  0
 53123  1  0  0  0  0
 55124  1  0  0  0  0
 56125  1  0  0  0  0
 57126  1  0  0  0  0
 58127  1  0  0  0  0
 59128  1  0  0  0  0
 62129  1  0  0  0  0
 63130  1  1  0  0  0
 64131  1  1  0  0  0
 65132  1  0  0  0  0
 65133  1  0  0  0  0
 65134  1  0  0  0  0
 66135  1  0  0  0  0
 66136  1  0  0  0  0
 66137  1  0  0  0  0
 70138  1  1  0  0  0
 71139  1  0  0  0  0
 71140  1  0  0  0  0
 71141  1  0  0  0  0
M  END
Download

3D MOL for NP0018329 (Cyanopeptolin CP990)

     RDKit          3D

141144  0  0  0  0  0  0  0  0999 V2000
   12.9993   -1.8298   -1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9044   -2.3206   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885   -1.2401    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273   -0.6949   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2158    0.3702   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0472   -0.0095   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9840   -1.2120    0.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    0.9301    0.2366 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    0.5235    1.0333 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8368    1.3315    2.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903    2.7776    2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    3.2774    0.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468    3.6493    3.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    0.6075    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    1.0387   -0.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.2134    0.8919 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    0.2639    0.2204 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1610    1.1073    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097    0.4526    1.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    2.4743    0.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    3.2192   -0.1852 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0042    4.5250   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    4.4715   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    5.9070   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623    6.6213    0.4401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542    7.6242    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    8.2769    1.7670 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    8.1089   -0.5934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    2.5397   -1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    2.5309   -2.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    1.8606   -1.8679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888    1.7190   -1.0216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0066    3.0044   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    2.6675   -2.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1791    1.9126   -1.4111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2413    1.6089   -2.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4118    0.7078   -0.9738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    0.6253   -1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679   -0.1257   -2.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372   -0.1491   -0.0570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0799    0.2582    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3626    0.7766    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7506    2.0777    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9858    2.5100    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8607    1.5961   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4761    0.2894   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2654   -0.1423   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214   -1.0409    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -0.4453    1.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063   -2.4481    0.7188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -3.0718    2.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236   -3.3031   -0.3720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9781   -4.6594   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2451   -4.6745    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4454   -4.4882   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6628   -4.5281    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7342   -4.7541    1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5935   -4.9404    2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3524   -4.8980    2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -3.4618   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7129   -3.2684   -2.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -3.8032   -1.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -3.0813   -0.4228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1053   -4.1331    0.1730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8693   -5.0812    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -4.9607   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -2.1368   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744   -2.2999   -2.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -1.1595   -0.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -1.1752    0.1205 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7130   -2.0209   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7915   -2.1364   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9818   -2.3287   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1402   -0.7446   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3686   -2.6510    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4400   -3.2168   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1649   -1.6941    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4390   -0.4631    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0456   -0.2697   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8218   -1.5547   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    1.2774   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8041    0.7121   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1081    1.8916   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0562   -0.5563    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7122    1.0945    2.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491    0.9537    2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789    3.3819    4.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451   -0.1411    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    0.6144   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    3.0850    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    3.4895    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396    5.2217    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036    5.0385   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466    3.9287   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554    4.0236    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    6.4516   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622    5.8870   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741    8.6480    2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    8.4044    2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    8.5328   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    8.0533   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    1.4389   -2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    1.5469    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531    3.8244   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311    3.3760   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101    1.9837   -3.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    3.5459   -2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953    2.6043   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9212    1.2670   -3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042   -0.9167   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3615   -0.6662    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6401    0.9029    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1034    2.8641    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3179    3.5403    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8387    1.8882   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1652   -0.4369   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9948   -1.1986   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507   -2.8520    2.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -4.1431    1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -2.5913    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988   -2.7837   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277   -5.3471    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2045   -5.2072   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3561   -4.3089   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5567   -4.3804    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6814   -4.7930    2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6405   -5.1210    3.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5049   -5.0749    2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -4.7113   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -2.4541    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -3.7364    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -4.6066    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -5.3687    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -6.0140    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -4.4213   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -5.2732   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -5.8846   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   -1.4611    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -2.7965    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -2.5951   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -1.4697   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 40 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 52 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  1  0
 63 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 70 17  1  0
 38 32  1  0
 47 42  1  0
 59 54  1  0
  1 72  1  0
  1 73  1  0
  1 74  1  0
  2 75  1  0
  2 76  1  0
  3 77  1  0
  3 78  1  0
  4 79  1  0
  4 80  1  0
  5 81  1  0
  5 82  1  0
  8 83  1  0
  9 84  1  1
 10 85  1  0
 10 86  1  0
 13 87  1  0
 16 88  1  0
 17 89  1  6
 20 90  1  0
 21 91  1  1
 22 92  1  0
 22 93  1  0
 23 94  1  0
 23 95  1  0
 24 96  1  0
 24 97  1  0
 27 98  1  0
 27 99  1  0
 28100  1  0
 28101  1  0
 31102  1  0
 32103  1  1
 33104  1  0
 33105  1  0
 34106  1  0
 34107  1  0
 35108  1  1
 36109  1  0
 40110  1  6
 41111  1  0
 41112  1  0
 43113  1  0
 44114  1  0
 45115  1  0
 46116  1  0
 47117  1  0
 51118  1  0
 51119  1  0
 51120  1  0
 52121  1  6
 53122  1  0
 53123  1  0
 55124  1  0
 56125  1  0
 57126  1  0
 58127  1  0
 59128  1  0
 62129  1  0
 63130  1  1
 64131  1  1
 65132  1  0
 65133  1  0
 65134  1  0
 66135  1  0
 66136  1  0
 66137  1  0
 70138  1  1
 71139  1  0
 71140  1  0
 71141  1  0
M  END
Download

3D SDF for NP0018329 (Cyanopeptolin CP990)


  Mrv1652307042107403D          

141144  0  0  0  0            999 V2000
   12.9993   -1.8298   -1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9044   -2.3206   -0.2164 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8885   -1.2401    0.1232 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2273   -0.6949   -1.0907 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2158    0.3702   -0.8750 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0472   -0.0095   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9840   -1.2120    0.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    0.9301    0.2366 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    0.5235    1.0333 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8368    1.3315    2.3149 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6903    2.7776    2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    3.2774    0.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468    3.6493    3.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    0.6075    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    1.0387   -0.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.2134    0.8919 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    0.2639    0.2204 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1610    1.1073    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097    0.4526    1.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    2.4743    0.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    3.2192   -0.1852 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0042    4.5250   -0.3577 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4517    4.4715   -0.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9687    5.9070   -0.8122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7623    6.6213    0.4401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542    7.6242    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    8.2769    1.7670 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    8.1089   -0.5934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    2.5397   -1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    2.5309   -2.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    1.8606   -1.8679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888    1.7190   -1.0216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0066    3.0044   -1.2353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0858    2.6675   -2.2440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1791    1.9126   -1.4111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2413    1.6089   -2.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4118    0.7078   -0.9738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    0.6253   -1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679   -0.1257   -2.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372   -0.1491   -0.0570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0799    0.2582    0.9030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3626    0.7766    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7506    2.0777    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9858    2.5100    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8607    1.5961   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4761    0.2894   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2654   -0.1423   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214   -1.0409    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -0.4453    1.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063   -2.4481    0.7188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -3.0718    2.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236   -3.3031   -0.3720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9781   -4.6594   -0.0462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2451   -4.6745    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4454   -4.4882   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6628   -4.5281    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7342   -4.7541    1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5935   -4.9404    2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3524   -4.8980    2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -3.4618   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7129   -3.2684   -2.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -3.8032   -1.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -3.0813   -0.4228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1053   -4.1331    0.1730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8693   -5.0812    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -4.9607   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -2.1368   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744   -2.2999   -2.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -1.1595   -0.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -1.1752    0.1205 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7130   -2.0209   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7915   -2.1364   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9818   -2.3287   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1402   -0.7446   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3686   -2.6510    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4400   -3.2168   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1649   -1.6941    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4390   -0.4631    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0456   -0.2697   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8218   -1.5547   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    1.2774   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8041    0.7121   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1081    1.8916   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0562   -0.5563    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7122    1.0945    2.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491    0.9537    2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789    3.3819    4.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451   -0.1411    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    0.6144   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    3.0850    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    3.4895    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396    5.2217    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036    5.0385   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466    3.9287   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554    4.0236    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    6.4516   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622    5.8870   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741    8.6480    2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    8.4044    2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    8.5328   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    8.0533   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    1.4389   -2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    1.5469    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531    3.8244   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311    3.3760   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101    1.9837   -3.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    3.5459   -2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953    2.6043   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9212    1.2670   -3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042   -0.9167   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3615   -0.6662    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6401    0.9029    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1034    2.8641    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3179    3.5403    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8387    1.8882   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1652   -0.4369   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9948   -1.1986   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507   -2.8520    2.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -4.1431    1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -2.5913    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988   -2.7837   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277   -5.3471    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2045   -5.2072   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3561   -4.3089   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5567   -4.3804    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6814   -4.7930    2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6405   -5.1210    3.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5049   -5.0749    2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -4.7113   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -2.4541    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -3.7364    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -4.6066    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -5.3687    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -6.0140    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -4.4213   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -5.2732   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -5.8846   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   -1.4611    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -2.7965    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -2.5951   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -1.4697   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 40 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 52 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 63 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 17  1  0  0  0  0
 38 32  1  0  0  0  0
 47 42  1  0  0  0  0
 59 54  1  0  0  0  0
  1 72  1  0  0  0  0
  1 73  1  0  0  0  0
  1 74  1  0  0  0  0
  2 75  1  0  0  0  0
  2 76  1  0  0  0  0
  3 77  1  0  0  0  0
  3 78  1  0  0  0  0
  4 79  1  0  0  0  0
  4 80  1  0  0  0  0
  5 81  1  0  0  0  0
  5 82  1  0  0  0  0
  8 83  1  0  0  0  0
  9 84  1  1  0  0  0
 10 85  1  0  0  0  0
 10 86  1  0  0  0  0
 13 87  1  0  0  0  0
 16 88  1  0  0  0  0
 17 89  1  6  0  0  0
 20 90  1  0  0  0  0
 21 91  1  1  0  0  0
 22 92  1  0  0  0  0
 22 93  1  0  0  0  0
 23 94  1  0  0  0  0
 23 95  1  0  0  0  0
 24 96  1  0  0  0  0
 24 97  1  0  0  0  0
 27 98  1  0  0  0  0
 27 99  1  0  0  0  0
 28100  1  0  0  0  0
 28101  1  0  0  0  0
 31102  1  0  0  0  0
 32103  1  1  0  0  0
 33104  1  0  0  0  0
 33105  1  0  0  0  0
 34106  1  0  0  0  0
 34107  1  0  0  0  0
 35108  1  1  0  0  0
 36109  1  0  0  0  0
 40110  1  6  0  0  0
 41111  1  0  0  0  0
 41112  1  0  0  0  0
 43113  1  0  0  0  0
 44114  1  0  0  0  0
 45115  1  0  0  0  0
 46116  1  0  0  0  0
 47117  1  0  0  0  0
 51118  1  0  0  0  0
 51119  1  0  0  0  0
 51120  1  0  0  0  0
 52121  1  6  0  0  0
 53122  1  0  0  0  0
 53123  1  0  0  0  0
 55124  1  0  0  0  0
 56125  1  0  0  0  0
 57126  1  0  0  0  0
 58127  1  0  0  0  0
 59128  1  0  0  0  0
 62129  1  0  0  0  0
 63130  1  1  0  0  0
 64131  1  1  0  0  0
 65132  1  0  0  0  0
 65133  1  0  0  0  0
 65134  1  0  0  0  0
 66135  1  0  0  0  0
 66136  1  0  0  0  0
 66137  1  0  0  0  0
 70138  1  1  0  0  0
 71139  1  0  0  0  0
 71140  1  0  0  0  0
 71141  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018329

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H70N10O12/c1-6-7-10-21-37(60)53-34(27-39(62)63)43(65)57-41-29(4)71-48(70)40(28(2)3)56-44(66)35(25-30-16-11-8-12-17-30)58(5)47(69)36(26-31-18-13-9-14-19-31)59-38(61)23-22-33(46(59)68)55-42(64)32(54-45(41)67)20-15-24-52-49(50)51/h8-9,11-14,16-19,28-29,32-36,38,40-41,61H,6-7,10,15,20-27H2,1-5H3,(H,53,60)(H,54,67)(H,55,64)(H,56,66)(H,57,65)(H,62,63)(H4,50,51,52)/t29-,32-,33-,34-,35+,36+,38+,40-,41-/m0/s1

> <INCHI_KEY>
HFRWIDDUABJXBW-UHFFFAOYSA-N

> <FORMULA>
C49H70N10O12

> <MOLECULAR_WEIGHT>
991.157

> <EXACT_MASS>
990.517467734

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
104.84732516428437

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{[(2R,5R,8S,11S,12S,15S,18S,21R)-2,5-dibenzyl-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-hexanamidopropanoic acid

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
-1.058194216757678

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.486998757375696

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.664360559500991

> <JCHEM_PKA_STRONGEST_BASIC>
10.714840574252188

> <JCHEM_POLAR_SURFACE_AREA>
334.34999999999997

> <JCHEM_REFRACTIVITY>
255.75379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(2R,5R,8S,11S,12S,15S,18S,21R)-2,5-dibenzyl-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-hexanamidopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0018329 (Cyanopeptolin CP990)

     RDKit          3D

141144  0  0  0  0  0  0  0  0999 V2000
   12.9993   -1.8298   -1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9044   -2.3206   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885   -1.2401    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273   -0.6949   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2158    0.3702   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0472   -0.0095   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9840   -1.2120    0.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    0.9301    0.2366 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    0.5235    1.0333 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8368    1.3315    2.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903    2.7776    2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    3.2774    0.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468    3.6493    3.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    0.6075    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    1.0387   -0.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.2134    0.8919 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    0.2639    0.2204 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1610    1.1073    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097    0.4526    1.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    2.4743    0.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    3.2192   -0.1852 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0042    4.5250   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    4.4715   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    5.9070   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623    6.6213    0.4401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542    7.6242    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    8.2769    1.7670 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    8.1089   -0.5934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    2.5397   -1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    2.5309   -2.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    1.8606   -1.8679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888    1.7190   -1.0216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0066    3.0044   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    2.6675   -2.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1791    1.9126   -1.4111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2413    1.6089   -2.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4118    0.7078   -0.9738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    0.6253   -1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679   -0.1257   -2.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372   -0.1491   -0.0570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0799    0.2582    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3626    0.7766    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7506    2.0777    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9858    2.5100    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8607    1.5961   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4761    0.2894   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2654   -0.1423   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214   -1.0409    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -0.4453    1.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063   -2.4481    0.7188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -3.0718    2.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236   -3.3031   -0.3720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9781   -4.6594   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2451   -4.6745    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4454   -4.4882   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6628   -4.5281    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7342   -4.7541    1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5935   -4.9404    2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3524   -4.8980    2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -3.4618   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7129   -3.2684   -2.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -3.8032   -1.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -3.0813   -0.4228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1053   -4.1331    0.1730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8693   -5.0812    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -4.9607   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -2.1368   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744   -2.2999   -2.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -1.1595   -0.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -1.1752    0.1205 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7130   -2.0209   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7915   -2.1364   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9818   -2.3287   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1402   -0.7446   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3686   -2.6510    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4400   -3.2168   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1649   -1.6941    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4390   -0.4631    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0456   -0.2697   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8218   -1.5547   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    1.2774   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8041    0.7121   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1081    1.8916   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0562   -0.5563    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7122    1.0945    2.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491    0.9537    2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789    3.3819    4.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451   -0.1411    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    0.6144   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    3.0850    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    3.4895    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396    5.2217    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036    5.0385   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466    3.9287   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554    4.0236    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    6.4516   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622    5.8870   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741    8.6480    2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    8.4044    2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    8.5328   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    8.0533   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    1.4389   -2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    1.5469    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531    3.8244   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311    3.3760   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101    1.9837   -3.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    3.5459   -2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953    2.6043   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9212    1.2670   -3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042   -0.9167   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3615   -0.6662    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6401    0.9029    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1034    2.8641    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3179    3.5403    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8387    1.8882   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1652   -0.4369   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9948   -1.1986   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507   -2.8520    2.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -4.1431    1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -2.5913    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988   -2.7837   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277   -5.3471    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2045   -5.2072   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3561   -4.3089   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5567   -4.3804    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6814   -4.7930    2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6405   -5.1210    3.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5049   -5.0749    2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -4.7113   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -2.4541    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -3.7364    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -4.6066    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -5.3687    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -6.0140    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -4.4213   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -5.2732   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -5.8846   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   -1.4611    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -2.7965    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -2.5951   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -1.4697   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 40 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 52 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  1  0
 63 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 70 17  1  0
 38 32  1  0
 47 42  1  0
 59 54  1  0
  1 72  1  0
  1 73  1  0
  1 74  1  0
  2 75  1  0
  2 76  1  0
  3 77  1  0
  3 78  1  0
  4 79  1  0
  4 80  1  0
  5 81  1  0
  5 82  1  0
  8 83  1  0
  9 84  1  1
 10 85  1  0
 10 86  1  0
 13 87  1  0
 16 88  1  0
 17 89  1  6
 20 90  1  0
 21 91  1  1
 22 92  1  0
 22 93  1  0
 23 94  1  0
 23 95  1  0
 24 96  1  0
 24 97  1  0
 27 98  1  0
 27 99  1  0
 28100  1  0
 28101  1  0
 31102  1  0
 32103  1  1
 33104  1  0
 33105  1  0
 34106  1  0
 34107  1  0
 35108  1  1
 36109  1  0
 40110  1  6
 41111  1  0
 41112  1  0
 43113  1  0
 44114  1  0
 45115  1  0
 46116  1  0
 47117  1  0
 51118  1  0
 51119  1  0
 51120  1  0
 52121  1  6
 53122  1  0
 53123  1  0
 55124  1  0
 56125  1  0
 57126  1  0
 58127  1  0
 59128  1  0
 62129  1  0
 63130  1  1
 64131  1  1
 65132  1  0
 65133  1  0
 65134  1  0
 66135  1  0
 66136  1  0
 66137  1  0
 70138  1  1
 71139  1  0
 71140  1  0
 71141  1  0
M  END
Download

PDB for NP0018329 (Cyanopeptolin CP990)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      12.999  -1.830  -1.110  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.904  -2.321  -0.216  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.889  -1.240   0.123  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.227  -0.695  -1.091  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.216   0.370  -0.875  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.047  -0.010  -0.061  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.984  -1.212   0.364  0.00  0.00           O+0
HETATM    8  N   UNK     0       7.034   0.930   0.237  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.909   0.524   1.033  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.837   1.331   2.315  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.690   2.778   2.085  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.600   3.277   0.942  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.647   3.649   3.162  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.619   0.608   0.298  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.630   1.039  -0.874  0.00  0.00           O+0
HETATM   16  N   UNK     0       3.406   0.213   0.892  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.098   0.264   0.220  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.161   1.107   1.002  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.510   0.453   1.901  0.00  0.00           O+0
HETATM   20  N   UNK     0       0.918   2.474   0.879  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.306   3.219  -0.185  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.004   4.525  -0.358  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.452   4.471  -0.675  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.969   5.907  -0.812  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.762   6.621   0.440  0.00  0.00           N+0
HETATM   26  C   UNK     0       1.954   7.624   0.525  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.796   8.277   1.767  0.00  0.00           N+0
HETATM   28  N   UNK     0       1.203   8.109  -0.593  0.00  0.00           N+0
HETATM   29  C   UNK     0       0.158   2.540  -1.465  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.106   2.531  -2.291  0.00  0.00           O+0
HETATM   31  N   UNK     0      -1.020   1.861  -1.868  0.00  0.00           N+0
HETATM   32  C   UNK     0      -2.189   1.719  -1.022  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.007   3.004  -1.235  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.086   2.668  -2.244  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.179   1.913  -1.411  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.241   1.609  -2.197  0.00  0.00           O+0
HETATM   37  N   UNK     0      -4.412   0.708  -0.974  0.00  0.00           N+0
HETATM   38  C   UNK     0      -3.096   0.625  -1.564  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.568  -0.126  -2.399  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.037  -0.149  -0.057  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.080   0.258   0.903  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.363   0.777   0.465  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.751   2.078   0.530  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.986   2.510   0.083  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.861   1.596  -0.448  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.476   0.289  -0.515  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.265  -0.142  -0.078  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.121  -1.041   0.714  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.261  -0.445   1.446  0.00  0.00           O+0
HETATM   50  N   UNK     0      -4.106  -2.448   0.719  0.00  0.00           N+0
HETATM   51  C   UNK     0      -3.705  -3.072   2.003  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.424  -3.303  -0.372  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.978  -4.659  -0.046  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.245  -4.675   0.695  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.445  -4.488  -0.004  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.663  -4.528   0.627  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.734  -4.754   1.971  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.593  -4.940   2.686  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.352  -4.898   2.032  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.369  -3.462  -1.399  0.00  0.00           C+0
HETATM   61  O   UNK     0      -3.713  -3.268  -2.632  0.00  0.00           O+0
HETATM   62  N   UNK     0      -2.029  -3.803  -1.179  0.00  0.00           N+0
HETATM   63  C   UNK     0      -1.028  -3.081  -0.423  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.105  -4.133   0.173  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.869  -5.081   1.078  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.483  -4.961  -0.952  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.272  -2.137  -1.288  0.00  0.00           C+0
HETATM   68  O   UNK     0      -0.374  -2.300  -2.523  0.00  0.00           O+0
HETATM   69  O   UNK     0       0.480  -1.159  -0.755  0.00  0.00           O+0
HETATM   70  C   UNK     0       1.554  -1.175   0.121  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.713  -2.021  -0.353  0.00  0.00           C+0
HETATM   72  H   UNK     0      12.791  -2.136  -2.174  0.00  0.00           H+0
HETATM   73  H   UNK     0      13.982  -2.329  -0.877  0.00  0.00           H+0
HETATM   74  H   UNK     0      13.140  -0.745  -1.018  0.00  0.00           H+0
HETATM   75  H   UNK     0      12.369  -2.651   0.735  0.00  0.00           H+0
HETATM   76  H   UNK     0      11.440  -3.217  -0.675  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.165  -1.694   0.799  0.00  0.00           H+0
HETATM   78  H   UNK     0      11.439  -0.463   0.704  0.00  0.00           H+0
HETATM   79  H   UNK     0      11.046  -0.270  -1.738  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.822  -1.555  -1.690  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.733   1.277  -0.446  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.804   0.712  -1.865  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.108   1.892  -0.118  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.056  -0.556   1.334  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.712   1.095   2.970  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.949   0.954   2.902  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.079   3.382   4.037  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.445  -0.141   1.890  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.291   0.614  -0.803  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.221   3.085   1.713  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.764   3.490   0.122  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.840   5.222   0.490  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.504   5.038  -1.233  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.747   3.929  -1.575  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.055   4.024   0.166  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.417   6.452  -1.597  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.062   5.887  -1.057  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.874   8.648   2.129  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.633   8.404   2.367  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.729   8.533  -1.375  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.164   8.053  -0.650  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.046   1.439  -2.831  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.969   1.547   0.032  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.353   3.824  -1.622  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.431   3.376  -0.279  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.710   1.984  -3.014  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.523   3.546  -2.714  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.395   2.604  -0.635  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.921   1.267  -3.091  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.604  -0.917  -0.732  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.362  -0.666   1.530  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.640   0.903   1.746  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.103   2.864   0.954  0.00  0.00           H+0
HETATM  114  H   UNK     0      -9.318   3.540   0.123  0.00  0.00           H+0
HETATM  115  H   UNK     0     -10.839   1.888  -0.810  0.00  0.00           H+0
HETATM  116  H   UNK     0     -10.165  -0.437  -0.933  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.995  -1.199  -0.148  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.451  -2.852   2.796  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.476  -4.143   1.881  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.764  -2.591   2.371  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.299  -2.784  -0.896  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.228  -5.347   0.435  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.205  -5.207  -1.016  0.00  0.00           H+0
HETATM  124  H   UNK     0      -7.356  -4.309  -1.079  0.00  0.00           H+0
HETATM  125  H   UNK     0      -9.557  -4.380   0.063  0.00  0.00           H+0
HETATM  126  H   UNK     0      -9.681  -4.793   2.508  0.00  0.00           H+0
HETATM  127  H   UNK     0      -7.641  -5.121   3.757  0.00  0.00           H+0
HETATM  128  H   UNK     0      -5.505  -5.075   2.667  0.00  0.00           H+0
HETATM  129  H   UNK     0      -1.675  -4.711  -1.633  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.448  -2.454   0.387  0.00  0.00           H+0
HETATM  131  H   UNK     0       0.711  -3.736   0.767  0.00  0.00           H+0
HETATM  132  H   UNK     0      -1.010  -4.607   2.067  0.00  0.00           H+0
HETATM  133  H   UNK     0      -1.848  -5.369   0.648  0.00  0.00           H+0
HETATM  134  H   UNK     0      -0.279  -6.014   1.243  0.00  0.00           H+0
HETATM  135  H   UNK     0       0.388  -4.421  -1.918  0.00  0.00           H+0
HETATM  136  H   UNK     0       1.532  -5.273  -0.760  0.00  0.00           H+0
HETATM  137  H   UNK     0      -0.121  -5.885  -1.039  0.00  0.00           H+0
HETATM  138  H   UNK     0       1.269  -1.461   1.160  0.00  0.00           H+0
HETATM  139  H   UNK     0       2.893  -2.797   0.439  0.00  0.00           H+0
HETATM  140  H   UNK     0       2.373  -2.595  -1.250  0.00  0.00           H+0
HETATM  141  H   UNK     0       3.638  -1.470  -0.530  0.00  0.00           H+0
CONECT    1    2   72   73   74                                             
CONECT    2    1    3   75   76                                             
CONECT    3    2    4   77   78                                             
CONECT    4    3    5   79   80                                             
CONECT    5    4    6   81   82                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   83                                                  
CONECT    9    8   10   14   84                                             
CONECT   10    9   11   85   86                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   87                                                       
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   88                                                  
CONECT   17   16   18   70   89                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   90                                                  
CONECT   21   20   22   29   91                                             
CONECT   22   21   23   92   93                                             
CONECT   23   22   24   94   95                                             
CONECT   24   23   25   96   97                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   98   99                                                  
CONECT   28   26  100  101                                                  
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32  102                                                  
CONECT   32   31   33   38  103                                             
CONECT   33   32   34  104  105                                             
CONECT   34   33   35  106  107                                             
CONECT   35   34   36   37  108                                             
CONECT   36   35  109                                                       
CONECT   37   35   38   40                                                  
CONECT   38   37   39   32                                                  
CONECT   39   38                                                            
CONECT   40   37   41   48  110                                             
CONECT   41   40   42  111  112                                             
CONECT   42   41   43   47                                                  
CONECT   43   42   44  113                                                  
CONECT   44   43   45  114                                                  
CONECT   45   44   46  115                                                  
CONECT   46   45   47  116                                                  
CONECT   47   46   42  117                                                  
CONECT   48   40   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50  118  119  120                                             
CONECT   52   50   53   60  121                                             
CONECT   53   52   54  122  123                                             
CONECT   54   53   55   59                                                  
CONECT   55   54   56  124                                                  
CONECT   56   55   57  125                                                  
CONECT   57   56   58  126                                                  
CONECT   58   57   59  127                                                  
CONECT   59   58   54  128                                                  
CONECT   60   52   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63  129                                                  
CONECT   63   62   64   67  130                                             
CONECT   64   63   65   66  131                                             
CONECT   65   64  132  133  134                                             
CONECT   66   64  135  136  137                                             
CONECT   67   63   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71   17  138                                             
CONECT   71   70  139  140  141                                             
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    2                                                            
CONECT   76    2                                                            
CONECT   77    3                                                            
CONECT   78    3                                                            
CONECT   79    4                                                            
CONECT   80    4                                                            
CONECT   81    5                                                            
CONECT   82    5                                                            
CONECT   83    8                                                            
CONECT   84    9                                                            
CONECT   85   10                                                            
CONECT   86   10                                                            
CONECT   87   13                                                            
CONECT   88   16                                                            
CONECT   89   17                                                            
CONECT   90   20                                                            
CONECT   91   21                                                            
CONECT   92   22                                                            
CONECT   93   22                                                            
CONECT   94   23                                                            
CONECT   95   23                                                            
CONECT   96   24                                                            
CONECT   97   24                                                            
CONECT   98   27                                                            
CONECT   99   27                                                            
CONECT  100   28                                                            
CONECT  101   28                                                            
CONECT  102   31                                                            
CONECT  103   32                                                            
CONECT  104   33                                                            
CONECT  105   33                                                            
CONECT  106   34                                                            
CONECT  107   34                                                            
CONECT  108   35                                                            
CONECT  109   36                                                            
CONECT  110   40                                                            
CONECT  111   41                                                            
CONECT  112   41                                                            
CONECT  113   43                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   46                                                            
CONECT  117   47                                                            
CONECT  118   51                                                            
CONECT  119   51                                                            
CONECT  120   51                                                            
CONECT  121   52                                                            
CONECT  122   53                                                            
CONECT  123   53                                                            
CONECT  124   55                                                            
CONECT  125   56                                                            
CONECT  126   57                                                            
CONECT  127   58                                                            
CONECT  128   59                                                            
CONECT  129   62                                                            
CONECT  130   63                                                            
CONECT  131   64                                                            
CONECT  132   65                                                            
CONECT  133   65                                                            
CONECT  134   65                                                            
CONECT  135   66                                                            
CONECT  136   66                                                            
CONECT  137   66                                                            
CONECT  138   70                                                            
CONECT  139   71                                                            
CONECT  140   71                                                            
CONECT  141   71                                                            
MASTER        0    0    0    0    0    0    0    0  141    0  288    0
END
Download

3D PDB for NP0018329 (Cyanopeptolin CP990)

Download
SMILES for NP0018329 (Cyanopeptolin CP990)
[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]
Download
INCHI for NP0018329 (Cyanopeptolin CP990)
InChI=1S/C49H70N10O12/c1-6-7-10-21-37(60)53-34(27-39(62)63)43(65)57-41-29(4)71-48(70)40(28(2)3)56-44(66)35(25-30-16-11-8-12-17-30)58(5)47(69)36(26-31-18-13-9-14-19-31)59-38(61)23-22-33(46(59)68)55-42(64)32(54-45(41)67)20-15-24-52-49(50)51/h8-9,11-14,16-19,28-29,32-36,38,40-41,61H,6-7,10,15,20-27H2,1-5H3,(H,53,60)(H,54,67)(H,55,64)(H,56,66)(H,57,65)(H,62,63)(H4,50,51,52)/t29-,32-,33-,34-,35+,36+,38+,40-,41-/m0/s1
Download
View in JSmolView NMR Assignments
Synonyms
ValueSource
3-{[2,5-dibenzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxyhexylidene)amino]propanoateGenerator
Chemical FormulaC49H70N10O12
Average Mass991.1570 Da
Monoisotopic Mass990.51747 Da
IUPAC Name(3S)-3-{[(2R,5R,8S,11S,12S,15S,18S,21R)-2,5-dibenzyl-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-hexanamidopropanoic acid
Traditional Name(3S)-3-{[(2R,5R,8S,11S,12S,15S,18S,21R)-2,5-dibenzyl-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-hexanamidopropanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC(=O)NC(CC(O)=O)C(=O)NC1C(C)OC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC2=CC=CC=C2)N2C(O)CCC(NC(=O)C(CCCN=C(N)N)NC1=O)C2=O)C(C)C
InChI Identifier
InChI=1S/C49H70N10O12/c1-6-7-10-21-37(60)53-34(27-39(62)63)43(65)57-41-29(4)71-48(70)40(28(2)3)56-44(66)35(25-30-16-11-8-12-17-30)58(5)47(69)36(26-31-18-13-9-14-19-31)59-38(61)23-22-33(46(59)68)55-42(64)32(54-45(41)67)20-15-24-52-49(50)51/h8-9,11-14,16-19,28-29,32-36,38,40-41,61H,6-7,10,15,20-27H2,1-5H3,(H,53,60)(H,54,67)(H,55,64)(H,56,66)(H,57,65)(H,62,63)(H4,50,51,52)
InChI KeyHFRWIDDUABJXBW-UHFFFAOYSA-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
Nostoc edaphicumLOTUS Database
Nostoc edaphicum CCNP1411NPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP1.28ALOGPS
logP-1.1ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)3.66ChemAxon
pKa (Strongest Basic)10.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area334.35 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity255.75 m³·mol⁻¹ChemAxon
Polarizability104.85 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA023397  
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 Compound146682046  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References