Np mrd loader

Showing NP-Card for Cyanopeptolin B (NP0022818)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2021-01-06 07:58:55 UTC
Updated at2021-07-15 17:40:05 UTC
NP-MRD IDNP0022818
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyanopeptolin B
Provided ByNPAtlasNPAtlas Logo
Description Cyanopeptolin B is found in Microcystis and Microcystis sp. PCC 7806. Cyanopeptolin B was first documented in 1993 (PMID: 8244882). Based on a literature review very few articles have been published on (3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-benzyl-6,13,16,21-tetrahydroxy-4,11-dimethyl-2-(2-methylpropyl)-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 NP0022818 (Cyanopeptolin B)


  Mrv1652307042108113D          

138140  0  0  0  0            999 V2000
    9.4365    1.7172    3.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1155    0.2954    4.2529 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6650   -0.6935    3.2486 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0770   -0.5167    1.8718 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5752   -0.7226    1.8453 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0245   -0.5312    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7567   -0.0359   -0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7011   -0.8899    0.1503 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -0.7116   -1.1628 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1384   -2.0236   -1.8813 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3820   -3.0976   -1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209   -4.2044   -1.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -2.9877   -0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799   -0.0916   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    0.2256    0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    0.1197   -2.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    0.7098   -2.4692 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9311    0.8380   -1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -0.2916   -0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    1.9812   -0.4786 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    2.8419    0.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3127    4.2986   -0.0498 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8381    4.4285   -1.4378 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9291    5.8461   -1.9514 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8796    6.6677   -1.0695 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9756    8.0200   -1.5776 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.9569    2.6938    1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    2.1894    2.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380    3.0154    2.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933    2.5838    2.2070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4660    3.5138    1.4556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1180    3.0312    0.2265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4087    1.5793    0.0769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7096    1.1450   -1.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723    0.8095    1.2814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    1.1290    1.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    0.5176    1.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113   -0.1093    1.7229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6364    0.2785    2.9993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2962    1.5381    3.2552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4720    1.8379    2.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915    1.4289    4.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481   -0.5813    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336   -0.1925    0.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3962   -1.5714   -0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -1.3903   -1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   -2.7353   -0.0652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3792   -4.0236   -0.4459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6234   -4.1142    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8413   -3.6221   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9211   -3.7408    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7956   -4.3617    2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5737   -4.8549    2.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -4.7250    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -2.7589   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041   -2.1113    0.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -3.2745   -1.3246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -2.9395   -2.6601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3028   -4.0060   -3.6627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9218   -3.6834   -5.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492   -4.4265   -3.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585   -1.5494   -3.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -1.3946   -3.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -0.5680   -2.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337   -0.1433   -3.4132 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7888   -1.2452   -3.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5264    2.1365    3.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7131    2.3302    4.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3162    1.6838    3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0369    0.2254    4.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525    0.1380    5.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7494   -0.6042    3.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4160   -1.7315    3.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4153    0.4328    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5737   -1.3077    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011   -1.7484    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426   -0.0335    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795   -1.3135    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706   -0.0635   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -2.3644   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.8609   -2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -3.7302    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -0.1765   -3.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    1.7395   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    2.2824   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    2.6084    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    4.6800   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    4.8688    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    3.9794   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    3.8268   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    5.7903   -2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    6.3776   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737    6.6665   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265    6.2581   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    8.3515   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    8.6413   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668    3.7391    3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056    2.5037    3.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    4.4578    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    3.9676    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    3.3727   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510    3.5518    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5055    1.4607   -0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    1.5391   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577   -1.1421    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -0.5322    3.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020    0.1648    3.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    2.4265    3.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0745    2.7137    2.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    2.2099    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2280    1.0289    2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7810    2.0777    4.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083    0.3920    4.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462    1.6974    5.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9259   -1.1655   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -2.2732   -2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656   -0.5355   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -2.8820    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -4.0828   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272   -4.8635   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9559   -3.1511   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9180   -3.3788    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6365   -4.4633    2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4277   -5.3503    3.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   -5.1193    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -4.1946   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191   -2.9923   -2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -4.9206   -3.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -4.0097   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -2.5907   -5.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -4.2522   -5.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181   -5.1978   -4.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -5.0070   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293   -3.6164   -3.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    0.5111   -4.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543   -1.7327   -3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -2.0092   -4.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.7948   -4.7420 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  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 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
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 35 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
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 47 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
 58 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 17  1  0  0  0  0
 36 30  1  0  0  0  0
 54 49  1  0  0  0  0
  1 67  1  0  0  0  0
  1 68  1  0  0  0  0
  1 69  1  0  0  0  0
  2 70  1  0  0  0  0
  2 71  1  0  0  0  0
  3 72  1  0  0  0  0
  3 73  1  0  0  0  0
  4 74  1  0  0  0  0
  4 75  1  0  0  0  0
  5 76  1  0  0  0  0
  5 77  1  0  0  0  0
  8 78  1  0  0  0  0
  9 79  1  6  0  0  0
 10 80  1  0  0  0  0
 10 81  1  0  0  0  0
 13 82  1  0  0  0  0
 16 83  1  0  0  0  0
 17 84  1  6  0  0  0
 20 85  1  0  0  0  0
 21 86  1  1  0  0  0
 22 87  1  0  0  0  0
 22 88  1  0  0  0  0
 23 89  1  0  0  0  0
 23 90  1  0  0  0  0
 24 91  1  0  0  0  0
 24 92  1  0  0  0  0
 25 93  1  0  0  0  0
 25 94  1  0  0  0  0
 26 95  1  0  0  0  0
 26 96  1  0  0  0  0
 29 97  1  0  0  0  0
 30 98  1  1  0  0  0
 31 99  1  0  0  0  0
 31100  1  0  0  0  0
 32101  1  0  0  0  0
 32102  1  0  0  0  0
 33103  1  6  0  0  0
 34104  1  0  0  0  0
 38105  1  1  0  0  0
 39106  1  0  0  0  0
 39107  1  0  0  0  0
 40108  1  1  0  0  0
 41109  1  0  0  0  0
 41110  1  0  0  0  0
 41111  1  0  0  0  0
 42112  1  0  0  0  0
 42113  1  0  0  0  0
 42114  1  0  0  0  0
 46115  1  0  0  0  0
 46116  1  0  0  0  0
 46117  1  0  0  0  0
 47118  1  1  0  0  0
 48119  1  0  0  0  0
 48120  1  0  0  0  0
 50121  1  0  0  0  0
 51122  1  0  0  0  0
 52123  1  0  0  0  0
 53124  1  0  0  0  0
 54125  1  0  0  0  0
 57126  1  0  0  0  0
 58127  1  1  0  0  0
 59128  1  1  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
 65135  1  6  0  0  0
 66136  1  0  0  0  0
 66137  1  0  0  0  0
 66138  1  0  0  0  0
M  END
Download

3D MOL for NP0022818 (Cyanopeptolin B)

     RDKit          3D

138140  0  0  0  0  0  0  0  0999 V2000
    9.4365    1.7172    3.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1155    0.2954    4.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   -0.6935    3.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0770   -0.5167    1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5752   -0.7226    1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245   -0.5312    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7567   -0.0359   -0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7011   -0.8899    0.1503 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -0.7116   -1.1628 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1384   -2.0236   -1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -3.0976   -1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209   -4.2044   -1.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -2.9877   -0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799   -0.0916   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    0.2256    0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    0.1197   -2.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    0.7098   -2.4692 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9311    0.8380   -1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -0.2916   -0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    1.9812   -0.4786 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    2.8419    0.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3127    4.2986   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381    4.4285   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    5.8461   -1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    6.6677   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756    8.0200   -1.5776 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    2.6938    1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    2.1894    2.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380    3.0154    2.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933    2.5838    2.2070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4660    3.5138    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    3.0312    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    1.5793    0.0769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7096    1.1450   -1.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723    0.8095    1.2814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    1.1290    1.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    0.5176    1.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113   -0.1093    1.7229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6364    0.2785    2.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962    1.5381    3.2552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4720    1.8379    2.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915    1.4289    4.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481   -0.5813    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336   -0.1925    0.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3962   -1.5714   -0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -1.3903   -1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   -2.7353   -0.0652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3792   -4.0236   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6234   -4.1142    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8413   -3.6221   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9211   -3.7408    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7956   -4.3617    2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5737   -4.8549    2.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -4.7250    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -2.7589   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041   -2.1113    0.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -3.2745   -1.3246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -2.9395   -2.6601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3028   -4.0060   -3.6627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9218   -3.6834   -5.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492   -4.4265   -3.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585   -1.5494   -3.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -1.3946   -3.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -0.5680   -2.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337   -0.1433   -3.4132 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7888   -1.2452   -3.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5264    2.1365    3.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7131    2.3302    4.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3162    1.6838    3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0369    0.2254    4.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525    0.1380    5.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7494   -0.6042    3.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4160   -1.7315    3.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4153    0.4328    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5737   -1.3077    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011   -1.7484    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426   -0.0335    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795   -1.3135    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706   -0.0635   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -2.3644   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.8609   -2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -3.7302    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -0.1765   -3.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    1.7395   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    2.2824   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    2.6084    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    4.6800   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    4.8688    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    3.9794   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    3.8268   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    5.7903   -2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    6.3776   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737    6.6665   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265    6.2581   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    8.3515   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    8.6413   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668    3.7391    3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056    2.5037    3.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    4.4578    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    3.9676    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    3.3727   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510    3.5518    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5055    1.4607   -0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    1.5391   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577   -1.1421    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -0.5322    3.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020    0.1648    3.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    2.4265    3.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0745    2.7137    2.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    2.2099    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2280    1.0289    2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7810    2.0777    4.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083    0.3920    4.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462    1.6974    5.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9259   -1.1655   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -2.2732   -2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656   -0.5355   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -2.8820    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -4.0828   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272   -4.8635   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9559   -3.1511   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9180   -3.3788    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6365   -4.4633    2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4277   -5.3503    3.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   -5.1193    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -4.1946   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191   -2.9923   -2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -4.9206   -3.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -4.0097   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -2.5907   -5.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -4.2522   -5.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181   -5.1978   -4.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -5.0070   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293   -3.6164   -3.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    0.5111   -4.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543   -1.7327   -3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -2.0092   -4.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.7948   -4.7420 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  1  0
 21 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 38 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 47 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
 58 62  1  0
 62 63  2  0
 62 64  1  0
 64 65  1  0
 65 66  1  0
 65 17  1  0
 36 30  1  0
 54 49  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  2 70  1  0
  2 71  1  0
  3 72  1  0
  3 73  1  0
  4 74  1  0
  4 75  1  0
  5 76  1  0
  5 77  1  0
  8 78  1  0
  9 79  1  6
 10 80  1  0
 10 81  1  0
 13 82  1  0
 16 83  1  0
 17 84  1  6
 20 85  1  0
 21 86  1  1
 22 87  1  0
 22 88  1  0
 23 89  1  0
 23 90  1  0
 24 91  1  0
 24 92  1  0
 25 93  1  0
 25 94  1  0
 26 95  1  0
 26 96  1  0
 29 97  1  0
 30 98  1  1
 31 99  1  0
 31100  1  0
 32101  1  0
 32102  1  0
 33103  1  6
 34104  1  0
 38105  1  1
 39106  1  0
 39107  1  0
 40108  1  1
 41109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 42114  1  0
 46115  1  0
 46116  1  0
 46117  1  0
 47118  1  1
 48119  1  0
 48120  1  0
 50121  1  0
 51122  1  0
 52123  1  0
 53124  1  0
 54125  1  0
 57126  1  0
 58127  1  1
 59128  1  1
 60129  1  0
 60130  1  0
 60131  1  0
 61132  1  0
 61133  1  0
 61134  1  0
 65135  1  6
 66136  1  0
 66137  1  0
 66138  1  0
M  END
Download

3D SDF for NP0022818 (Cyanopeptolin B)


  Mrv1652307042108113D          

138140  0  0  0  0            999 V2000
    9.4365    1.7172    3.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1155    0.2954    4.2529 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6650   -0.6935    3.2486 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0770   -0.5167    1.8718 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5752   -0.7226    1.8453 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0245   -0.5312    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7567   -0.0359   -0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7011   -0.8899    0.1503 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -0.7116   -1.1628 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1384   -2.0236   -1.8813 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3820   -3.0976   -1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209   -4.2044   -1.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -2.9877   -0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799   -0.0916   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    0.2256    0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    0.1197   -2.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    0.7098   -2.4692 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9311    0.8380   -1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -0.2916   -0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    1.9812   -0.4786 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    2.8419    0.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3127    4.2986   -0.0498 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8381    4.4285   -1.4378 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9291    5.8461   -1.9514 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8796    6.6677   -1.0695 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9756    8.0200   -1.5776 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.9569    2.6938    1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    2.1894    2.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380    3.0154    2.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933    2.5838    2.2070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4660    3.5138    1.4556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1180    3.0312    0.2265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4087    1.5793    0.0769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7096    1.1450   -1.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723    0.8095    1.2814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    1.1290    1.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    0.5176    1.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113   -0.1093    1.7229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6364    0.2785    2.9993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2962    1.5381    3.2552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4720    1.8379    2.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915    1.4289    4.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481   -0.5813    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336   -0.1925    0.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3962   -1.5714   -0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -1.3903   -1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   -2.7353   -0.0652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3792   -4.0236   -0.4459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6234   -4.1142    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8413   -3.6221   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9211   -3.7408    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7956   -4.3617    2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5737   -4.8549    2.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -4.7250    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -2.7589   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041   -2.1113    0.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -3.2745   -1.3246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -2.9395   -2.6601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3028   -4.0060   -3.6627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9218   -3.6834   -5.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492   -4.4265   -3.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585   -1.5494   -3.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -1.3946   -3.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -0.5680   -2.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337   -0.1433   -3.4132 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7888   -1.2452   -3.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5264    2.1365    3.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7131    2.3302    4.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3162    1.6838    3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0369    0.2254    4.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525    0.1380    5.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7494   -0.6042    3.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4160   -1.7315    3.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4153    0.4328    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5737   -1.3077    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011   -1.7484    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426   -0.0335    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795   -1.3135    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706   -0.0635   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -2.3644   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.8609   -2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -3.7302    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -0.1765   -3.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    1.7395   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    2.2824   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    2.6084    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    4.6800   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    4.8688    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    3.9794   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    3.8268   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    5.7903   -2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    6.3776   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737    6.6665   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265    6.2581   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    8.3515   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    8.6413   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668    3.7391    3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056    2.5037    3.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    4.4578    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    3.9676    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    3.3727   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510    3.5518    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5055    1.4607   -0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    1.5391   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577   -1.1421    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -0.5322    3.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020    0.1648    3.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    2.4265    3.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0745    2.7137    2.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    2.2099    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2280    1.0289    2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7810    2.0777    4.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083    0.3920    4.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462    1.6974    5.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9259   -1.1655   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -2.2732   -2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656   -0.5355   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -2.8820    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -4.0828   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272   -4.8635   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9559   -3.1511   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9180   -3.3788    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6365   -4.4633    2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4277   -5.3503    3.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   -5.1193    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -4.1946   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191   -2.9923   -2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -4.9206   -3.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -4.0097   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -2.5907   -5.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -4.2522   -5.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181   -5.1978   -4.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -5.0070   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293   -3.6164   -3.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    0.5111   -4.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543   -1.7327   -3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -2.0092   -4.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.7948   -4.7420 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  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 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
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 35 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
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 47 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
 58 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 17  1  0  0  0  0
 36 30  1  0  0  0  0
 54 49  1  0  0  0  0
  1 67  1  0  0  0  0
  1 68  1  0  0  0  0
  1 69  1  0  0  0  0
  2 70  1  0  0  0  0
  2 71  1  0  0  0  0
  3 72  1  0  0  0  0
  3 73  1  0  0  0  0
  4 74  1  0  0  0  0
  4 75  1  0  0  0  0
  5 76  1  0  0  0  0
  5 77  1  0  0  0  0
  8 78  1  0  0  0  0
  9 79  1  6  0  0  0
 10 80  1  0  0  0  0
 10 81  1  0  0  0  0
 13 82  1  0  0  0  0
 16 83  1  0  0  0  0
 17 84  1  6  0  0  0
 20 85  1  0  0  0  0
 21 86  1  1  0  0  0
 22 87  1  0  0  0  0
 22 88  1  0  0  0  0
 23 89  1  0  0  0  0
 23 90  1  0  0  0  0
 24 91  1  0  0  0  0
 24 92  1  0  0  0  0
 25 93  1  0  0  0  0
 25 94  1  0  0  0  0
 26 95  1  0  0  0  0
 26 96  1  0  0  0  0
 29 97  1  0  0  0  0
 30 98  1  1  0  0  0
 31 99  1  0  0  0  0
 31100  1  0  0  0  0
 32101  1  0  0  0  0
 32102  1  0  0  0  0
 33103  1  6  0  0  0
 34104  1  0  0  0  0
 38105  1  1  0  0  0
 39106  1  0  0  0  0
 39107  1  0  0  0  0
 40108  1  1  0  0  0
 41109  1  0  0  0  0
 41110  1  0  0  0  0
 41111  1  0  0  0  0
 42112  1  0  0  0  0
 42113  1  0  0  0  0
 42114  1  0  0  0  0
 46115  1  0  0  0  0
 46116  1  0  0  0  0
 46117  1  0  0  0  0
 47118  1  1  0  0  0
 48119  1  0  0  0  0
 48120  1  0  0  0  0
 50121  1  0  0  0  0
 51122  1  0  0  0  0
 52123  1  0  0  0  0
 53124  1  0  0  0  0
 54125  1  0  0  0  0
 57126  1  0  0  0  0
 58127  1  1  0  0  0
 59128  1  1  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
 65135  1  6  0  0  0
 66136  1  0  0  0  0
 66137  1  0  0  0  0
 66138  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022818

> <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])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H72N8O12/c1-8-9-11-19-35(55)48-32(25-37(57)58)41(60)52-39-28(6)66-46(65)38(27(4)5)51-42(61)33(24-29-16-12-10-13-17-29)53(7)45(64)34(23-26(2)3)54-36(56)21-20-31(44(54)63)50-40(59)30(49-43(39)62)18-14-15-22-47/h10,12-13,16-17,26-28,30-34,36,38-39,56H,8-9,11,14-15,18-25,47H2,1-7H3,(H,48,55)(H,49,62)(H,50,59)(H,51,61)(H,52,60)(H,57,58)/t28-,30+,31+,32+,33+,34+,36-,38+,39+/m1/s1

> <INCHI_KEY>
KSVGOBQTQGOLQM-WBJGGQTMSA-N

> <FORMULA>
C46H72N8O12

> <MOLECULAR_WEIGHT>
929.126

> <EXACT_MASS>
928.52696979

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
98.80926524715431

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-benzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-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>
-1.21

> <JCHEM_LOGP>
-1.2459641548166998

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.49953193090348

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6643604110747465

> <JCHEM_PKA_STRONGEST_BASIC>
10.179438491755885

> <JCHEM_POLAR_SURFACE_AREA>
295.96999999999997

> <JCHEM_REFRACTIVITY>
238.98760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-benzyl-21-hydroxy-8-isopropyl-4,11-dimethyl-2-(2-methylpropyl)-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 NP0022818 (Cyanopeptolin B)

     RDKit          3D

138140  0  0  0  0  0  0  0  0999 V2000
    9.4365    1.7172    3.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1155    0.2954    4.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   -0.6935    3.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0770   -0.5167    1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5752   -0.7226    1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245   -0.5312    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7567   -0.0359   -0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7011   -0.8899    0.1503 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -0.7116   -1.1628 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1384   -2.0236   -1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -3.0976   -1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209   -4.2044   -1.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -2.9877   -0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799   -0.0916   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    0.2256    0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    0.1197   -2.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    0.7098   -2.4692 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9311    0.8380   -1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -0.2916   -0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    1.9812   -0.4786 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    2.8419    0.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3127    4.2986   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381    4.4285   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    5.8461   -1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    6.6677   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756    8.0200   -1.5776 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    2.6938    1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    2.1894    2.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380    3.0154    2.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933    2.5838    2.2070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4660    3.5138    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    3.0312    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    1.5793    0.0769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7096    1.1450   -1.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723    0.8095    1.2814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    1.1290    1.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    0.5176    1.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113   -0.1093    1.7229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6364    0.2785    2.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962    1.5381    3.2552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4720    1.8379    2.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915    1.4289    4.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481   -0.5813    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336   -0.1925    0.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3962   -1.5714   -0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -1.3903   -1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   -2.7353   -0.0652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3792   -4.0236   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6234   -4.1142    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8413   -3.6221   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9211   -3.7408    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7956   -4.3617    2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5737   -4.8549    2.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -4.7250    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -2.7589   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041   -2.1113    0.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -3.2745   -1.3246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -2.9395   -2.6601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3028   -4.0060   -3.6627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9218   -3.6834   -5.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492   -4.4265   -3.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585   -1.5494   -3.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -1.3946   -3.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -0.5680   -2.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337   -0.1433   -3.4132 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7888   -1.2452   -3.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5264    2.1365    3.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7131    2.3302    4.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3162    1.6838    3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0369    0.2254    4.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525    0.1380    5.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7494   -0.6042    3.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4160   -1.7315    3.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4153    0.4328    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5737   -1.3077    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011   -1.7484    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426   -0.0335    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795   -1.3135    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706   -0.0635   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -2.3644   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.8609   -2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -3.7302    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -0.1765   -3.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    1.7395   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    2.2824   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    2.6084    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    4.6800   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    4.8688    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    3.9794   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    3.8268   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    5.7903   -2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    6.3776   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737    6.6665   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265    6.2581   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    8.3515   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    8.6413   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668    3.7391    3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056    2.5037    3.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    4.4578    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    3.9676    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    3.3727   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510    3.5518    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5055    1.4607   -0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    1.5391   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577   -1.1421    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -0.5322    3.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020    0.1648    3.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    2.4265    3.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0745    2.7137    2.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    2.2099    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2280    1.0289    2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7810    2.0777    4.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083    0.3920    4.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462    1.6974    5.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9259   -1.1655   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -2.2732   -2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656   -0.5355   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -2.8820    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -4.0828   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272   -4.8635   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9559   -3.1511   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9180   -3.3788    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6365   -4.4633    2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4277   -5.3503    3.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   -5.1193    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -4.1946   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191   -2.9923   -2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -4.9206   -3.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -4.0097   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -2.5907   -5.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -4.2522   -5.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181   -5.1978   -4.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -5.0070   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293   -3.6164   -3.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    0.5111   -4.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543   -1.7327   -3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -2.0092   -4.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.7948   -4.7420 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  1  0
 21 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 38 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 47 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
 58 62  1  0
 62 63  2  0
 62 64  1  0
 64 65  1  0
 65 66  1  0
 65 17  1  0
 36 30  1  0
 54 49  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  2 70  1  0
  2 71  1  0
  3 72  1  0
  3 73  1  0
  4 74  1  0
  4 75  1  0
  5 76  1  0
  5 77  1  0
  8 78  1  0
  9 79  1  6
 10 80  1  0
 10 81  1  0
 13 82  1  0
 16 83  1  0
 17 84  1  6
 20 85  1  0
 21 86  1  1
 22 87  1  0
 22 88  1  0
 23 89  1  0
 23 90  1  0
 24 91  1  0
 24 92  1  0
 25 93  1  0
 25 94  1  0
 26 95  1  0
 26 96  1  0
 29 97  1  0
 30 98  1  1
 31 99  1  0
 31100  1  0
 32101  1  0
 32102  1  0
 33103  1  6
 34104  1  0
 38105  1  1
 39106  1  0
 39107  1  0
 40108  1  1
 41109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 42114  1  0
 46115  1  0
 46116  1  0
 46117  1  0
 47118  1  1
 48119  1  0
 48120  1  0
 50121  1  0
 51122  1  0
 52123  1  0
 53124  1  0
 54125  1  0
 57126  1  0
 58127  1  1
 59128  1  1
 60129  1  0
 60130  1  0
 60131  1  0
 61132  1  0
 61133  1  0
 61134  1  0
 65135  1  6
 66136  1  0
 66137  1  0
 66138  1  0
M  END
Download

PDB for NP0022818 (Cyanopeptolin B)

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       9.437   1.717   3.793  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.116   0.295   4.253  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.665  -0.694   3.249  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.077  -0.517   1.872  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.575  -0.723   1.845  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.024  -0.531   0.486  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.757  -0.036  -0.397  0.00  0.00           O+0
HETATM    8  N   UNK     0       5.701  -0.890   0.150  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.131  -0.712  -1.163  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.138  -2.024  -1.881  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.382  -3.098  -1.242  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.321  -4.204  -1.807  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.702  -2.988  -0.019  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.780  -0.092  -1.120  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.363   0.226   0.008  0.00  0.00           O+0
HETATM   16  N   UNK     0       3.031   0.120  -2.276  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.750   0.710  -2.469  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.931   0.838  -1.195  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.486  -0.292  -0.757  0.00  0.00           O+0
HETATM   20  N   UNK     0       0.615   1.981  -0.479  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.379   2.842   0.375  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.313   4.299  -0.050  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.838   4.428  -1.438  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.929   5.846  -1.951  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.880   6.668  -1.069  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.976   8.020  -1.578  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.957   2.694   1.817  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.880   2.189   2.564  0.00  0.00           O+0
HETATM   29  N   UNK     0      -0.238   3.015   2.416  0.00  0.00           N+0
HETATM   30  C   UNK     0      -1.593   2.584   2.207  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.466   3.514   1.456  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.118   3.031   0.227  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.409   1.579   0.077  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.710   1.145  -1.063  0.00  0.00           O+0
HETATM   35  N   UNK     0      -2.972   0.810   1.281  0.00  0.00           N+0
HETATM   36  C   UNK     0      -1.716   1.129   1.778  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.631   0.518   1.967  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.011  -0.109   1.723  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.636   0.279   2.999  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.296   1.538   3.255  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.472   1.838   2.394  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.891   1.429   4.688  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.848  -0.581   0.607  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.034  -0.193   0.347  0.00  0.00           O+0
HETATM   45  N   UNK     0      -4.396  -1.571  -0.339  0.00  0.00           N+0
HETATM   46  C   UNK     0      -4.814  -1.390  -1.748  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.615  -2.735  -0.065  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.379  -4.024  -0.446  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.623  -4.114   0.381  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.841  -3.622  -0.002  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.921  -3.741   0.831  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.796  -4.362   2.073  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.574  -4.855   2.455  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.499  -4.725   1.601  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.185  -2.759  -0.351  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.504  -2.111   0.588  0.00  0.00           O+0
HETATM   57  N   UNK     0      -1.352  -3.275  -1.325  0.00  0.00           N+0
HETATM   58  C   UNK     0      -0.955  -2.939  -2.660  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.303  -4.006  -3.663  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.922  -3.683  -5.083  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.749  -4.426  -3.667  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.159  -1.549  -3.114  0.00  0.00           C+0
HETATM   63  O   UNK     0      -2.274  -1.395  -3.762  0.00  0.00           O+0
HETATM   64  O   UNK     0      -0.271  -0.568  -2.870  0.00  0.00           O+0
HETATM   65  C   UNK     0       0.934  -0.143  -3.413  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.789  -1.245  -3.955  0.00  0.00           C+0
HETATM   67  H   UNK     0       8.526   2.136   3.289  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.713   2.330   4.662  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.316   1.684   3.112  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.037   0.225   4.400  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.652   0.138   5.219  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.749  -0.604   3.177  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.416  -1.732   3.576  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.415   0.433   1.447  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.574  -1.308   1.235  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.401  -1.748   2.248  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.143  -0.034   2.583  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.080  -1.313   0.885  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.871  -0.064  -1.722  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.203  -2.364  -1.976  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.814  -1.861  -2.926  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.924  -3.730   0.648  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.508  -0.177  -3.204  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.854   1.740  -2.902  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.439   2.282  -0.542  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.450   2.608   0.230  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.266   4.680  -0.024  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.873   4.869   0.699  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.843   3.979  -1.496  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.196   3.827  -2.160  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.452   5.790  -2.938  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.976   6.378  -1.964  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.574   6.667  -0.027  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.926   6.258  -1.148  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.060   8.351  -1.946  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.372   8.641  -0.870  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.167   3.739   3.225  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.106   2.504   3.237  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.916   4.458   1.155  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.285   3.968   2.120  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.554   3.373  -0.704  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.151   3.552   0.138  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.505   1.461  -0.088  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.210   1.539  -1.828  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.558  -1.142   2.040  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.347  -0.532   3.388  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.802   0.165   3.784  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.622   2.426   3.377  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.074   2.714   2.848  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.239   2.210   1.400  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.228   1.029   2.402  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.781   2.078   4.790  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.208   0.392   4.895  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.146   1.697   5.446  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.926  -1.165  -1.755  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.580  -2.273  -2.356  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.366  -0.536  -2.240  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.729  -2.882   1.114  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.620  -4.083  -1.500  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.727  -4.864  -0.163  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.956  -3.151  -0.953  0.00  0.00           H+0
HETATM  122  H   UNK     0      -8.918  -3.379   0.613  0.00  0.00           H+0
HETATM  123  H   UNK     0      -8.636  -4.463   2.746  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.428  -5.350   3.425  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.520  -5.119   1.902  0.00  0.00           H+0
HETATM  126  H   UNK     0      -0.810  -4.195  -1.003  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.219  -2.992  -2.687  0.00  0.00           H+0
HETATM  128  H   UNK     0      -0.665  -4.921  -3.397  0.00  0.00           H+0
HETATM  129  H   UNK     0       0.111  -4.010  -5.259  0.00  0.00           H+0
HETATM  130  H   UNK     0      -0.971  -2.591  -5.294  0.00  0.00           H+0
HETATM  131  H   UNK     0      -1.570  -4.252  -5.811  0.00  0.00           H+0
HETATM  132  H   UNK     0      -2.918  -5.198  -4.483  0.00  0.00           H+0
HETATM  133  H   UNK     0      -2.915  -5.007  -2.739  0.00  0.00           H+0
HETATM  134  H   UNK     0      -3.429  -3.616  -3.879  0.00  0.00           H+0
HETATM  135  H   UNK     0       0.691   0.511  -4.311  0.00  0.00           H+0
HETATM  136  H   UNK     0       2.454  -1.733  -3.218  0.00  0.00           H+0
HETATM  137  H   UNK     0       1.220  -2.009  -4.546  0.00  0.00           H+0
HETATM  138  H   UNK     0       2.461  -0.795  -4.742  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    1    3   70   71                                             
CONECT    3    2    4   72   73                                             
CONECT    4    3    5   74   75                                             
CONECT    5    4    6   76   77                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   78                                                  
CONECT    9    8   10   14   79                                             
CONECT   10    9   11   80   81                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   82                                                       
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   83                                                  
CONECT   17   16   18   65   84                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   85                                                  
CONECT   21   20   22   27   86                                             
CONECT   22   21   23   87   88                                             
CONECT   23   22   24   89   90                                             
CONECT   24   23   25   91   92                                             
CONECT   25   24   26   93   94                                             
CONECT   26   25   95   96                                                  
CONECT   27   21   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   97                                                  
CONECT   30   29   31   36   98                                             
CONECT   31   30   32   99  100                                             
CONECT   32   31   33  101  102                                             
CONECT   33   32   34   35  103                                             
CONECT   34   33  104                                                       
CONECT   35   33   36   38                                                  
CONECT   36   35   37   30                                                  
CONECT   37   36                                                            
CONECT   38   35   39   43  105                                             
CONECT   39   38   40  106  107                                             
CONECT   40   39   41   42  108                                             
CONECT   41   40  109  110  111                                             
CONECT   42   40  112  113  114                                             
CONECT   43   38   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45  115  116  117                                             
CONECT   47   45   48   55  118                                             
CONECT   48   47   49  119  120                                             
CONECT   49   48   50   54                                                  
CONECT   50   49   51  121                                                  
CONECT   51   50   52  122                                                  
CONECT   52   51   53  123                                                  
CONECT   53   52   54  124                                                  
CONECT   54   53   49  125                                                  
CONECT   55   47   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58  126                                                  
CONECT   58   57   59   62  127                                             
CONECT   59   58   60   61  128                                             
CONECT   60   59  129  130  131                                             
CONECT   61   59  132  133  134                                             
CONECT   62   58   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66   17  135                                             
CONECT   66   65  136  137  138                                             
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    2                                                            
CONECT   71    2                                                            
CONECT   72    3                                                            
CONECT   73    3                                                            
CONECT   74    4                                                            
CONECT   75    4                                                            
CONECT   76    5                                                            
CONECT   77    5                                                            
CONECT   78    8                                                            
CONECT   79    9                                                            
CONECT   80   10                                                            
CONECT   81   10                                                            
CONECT   82   13                                                            
CONECT   83   16                                                            
CONECT   84   17                                                            
CONECT   85   20                                                            
CONECT   86   21                                                            
CONECT   87   22                                                            
CONECT   88   22                                                            
CONECT   89   23                                                            
CONECT   90   23                                                            
CONECT   91   24                                                            
CONECT   92   24                                                            
CONECT   93   25                                                            
CONECT   94   25                                                            
CONECT   95   26                                                            
CONECT   96   26                                                            
CONECT   97   29                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   34                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   41                                                            
CONECT  110   41                                                            
CONECT  111   41                                                            
CONECT  112   42                                                            
CONECT  113   42                                                            
CONECT  114   42                                                            
CONECT  115   46                                                            
CONECT  116   46                                                            
CONECT  117   46                                                            
CONECT  118   47                                                            
CONECT  119   48                                                            
CONECT  120   48                                                            
CONECT  121   50                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   53                                                            
CONECT  125   54                                                            
CONECT  126   57                                                            
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   65                                                            
CONECT  136   66                                                            
CONECT  137   66                                                            
CONECT  138   66                                                            
MASTER        0    0    0    0    0    0    0    0  138    0  280    0
END
Download

3D PDB for NP0022818 (Cyanopeptolin B)

Download
SMILES for NP0022818 (Cyanopeptolin B)
[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])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
Download
INCHI for NP0022818 (Cyanopeptolin B)
InChI=1S/C46H72N8O12/c1-8-9-11-19-35(55)48-32(25-37(57)58)41(60)52-39-28(6)66-46(65)38(27(4)5)51-42(61)33(24-29-16-12-10-13-17-29)53(7)45(64)34(23-26(2)3)54-36(56)21-20-31(44(54)63)50-40(59)30(49-43(39)62)18-14-15-22-47/h10,12-13,16-17,26-28,30-34,36,38-39,56H,8-9,11,14-15,18-25,47H2,1-7H3,(H,48,55)(H,49,62)(H,50,59)(H,51,61)(H,52,60)(H,57,58)/t28-,30+,31+,32+,33+,34+,36-,38+,39+/m1/s1
Download
View in JSmolView NMR Assignments
Synonyms
ValueSource
(3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-benzyl-6,13,16,21-tetrahydroxy-4,11-dimethyl-2-(2-methylpropyl)-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 FormulaC46H72N8O12
Average Mass929.1260 Da
Monoisotopic Mass928.52697 Da
IUPAC Name(3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-benzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-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-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-benzyl-21-hydroxy-8-isopropyl-4,11-dimethyl-2-(2-methylpropyl)-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)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C2=O)C(C)C
InChI Identifier
InChI=1S/C46H72N8O12/c1-8-9-11-19-35(55)48-32(25-37(57)58)41(60)52-39-28(6)66-46(65)38(27(4)5)51-42(61)33(24-29-16-12-10-13-17-29)53(7)45(64)34(23-26(2)3)54-36(56)21-20-31(44(54)63)50-40(59)30(49-43(39)62)18-14-15-22-47/h10,12-13,16-17,26-28,30-34,36,38-39,56H,8-9,11,14-15,18-25,47H2,1-7H3,(H,48,55)(H,49,62)(H,50,59)(H,51,61)(H,52,60)(H,57,58)/t28-,30+,31+,32+,33+,34+,36-,38+,39+/m1/s1
InChI KeyKSVGOBQTQGOLQM-WBJGGQTMSA-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
MicrocystisNPAtlas
Microcystis aeruginosa PCC 7806-
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
logP-1.2ALOGPS
logP-1.2ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.66ChemAxon
pKa (Strongest Basic)10.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area295.97 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity238.99 m³·mol⁻¹ChemAxon
Polarizability98.81 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA006622  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78437037  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139291933  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Martin C, Oberer L, Ino T, Konig WA, Busch M, Weckesser J: Cyanopeptolins, new depsipeptides from the cyanobacterium Microcystis sp. PCC 7806. J Antibiot (Tokyo). 1993 Oct;46(10):1550-6. doi: 10.7164/antibiotics.46.1550. [PubMed:8244882  ]