Np mrd loader

Showing NP-Card for Cyanopeptolin 963A (NP0005553)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2020-12-09 02:46:19 UTC
Updated at2021-07-15 16:52:20 UTC
NP-MRD IDNP0005553
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyanopeptolin 963A
Provided ByNPAtlasNPAtlas Logo
Description Cyanopeptolin 963A is found in Microcystis and Microcystis sp. PCC7806. Cyanopeptolin 963A was first documented in 2004 (PMID: 15497957). Based on a literature review very few articles have been published on (3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-6,13,16,21-tetrahydroxy-15-[(4-hydroxyphenyl)methyl]-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 NP0005553 (Cyanopeptolin 963A)


  Mrv1652307012118033D          

138141  0  0  0  0            999 V2000
   13.3109    1.6935   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5372    3.0058   -1.0326 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3294    2.8993   -0.0957 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4749    1.7491   -0.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2598    1.5257    0.2672 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4922    0.3823   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8662   -0.1466   -1.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651   -0.1616    0.3676 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -1.3155   -0.1697 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8909   -2.4925    0.7058 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2804   -3.7440    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712   -3.7885   -0.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2587   -4.8752    1.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935   -0.9021   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351    0.2337   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347   -1.6565    0.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -1.1825    0.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4012   -0.6541    1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -0.9912    2.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.1611    1.8783 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    1.3994    1.2710 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0096    2.2859    0.8278 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4941    3.5379    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    3.6936   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    4.8690   -1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    5.9222   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    7.1366   -1.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    5.7627    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    4.6103    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793    1.1967    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    0.7595   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    1.4750    0.5268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026    1.4240    1.8615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3808    2.7792    2.4768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7351    2.6731    3.1434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7516    2.5536    2.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4965    3.5588    1.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098    1.1850    1.4482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    0.5688    1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -0.5540    2.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5382    0.7899    0.4641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7861    1.5889    0.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9771    1.3375   -0.1183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7734    1.5967   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1284    2.2999    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9884    0.9026   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651    2.0385   -1.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5371   -0.1740   -1.7210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781   -0.0564   -3.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893   -1.4073   -1.2087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8055   -2.5818   -1.6311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2105   -2.5585   -1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5338   -3.1042    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8491   -3.0951    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8811   -2.5699   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5442   -2.0404   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2382   -2.0449   -1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -1.5530   -1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -0.5793   -2.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -2.6511   -1.3581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -3.3064   -0.0832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1577   -4.7397   -0.2692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9823   -5.4740    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -5.4128   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -2.6096    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -2.5539    1.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -2.1001    0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665   -2.3981   -0.1035 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4463   -3.6362    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9510    1.0701   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3922    1.8433   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0259    1.1642   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1935    3.8536   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1518    3.2098   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7969    3.8672   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6538    2.7905    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0584    0.8170   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1336    1.9994   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    1.3889    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6840    2.4873    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    0.2447    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346   -1.4901   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9870   -2.6878    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5645   -2.2763    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697   -5.7860    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -2.5704    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -0.4066   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -0.1882    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    1.9901    2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    2.6198    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    1.7963    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    2.8880   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    5.0145   -2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    7.3238   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    6.5974    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    4.5571    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    1.7126   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    0.9994    2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    3.0283    3.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    3.6235    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353    3.5320    3.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    1.7217    3.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292    2.5978    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900    3.4653    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9012   -0.2465    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1464    1.4131    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6106    2.6854    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4430    0.3358    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7920    1.5853   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2122    0.8212   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4444    2.6432   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8504    3.3253   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0253    1.9089   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2224    2.2352    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455    0.5083   -3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    0.5439   -3.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542   -1.0370   -3.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -1.3574   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605   -3.5507   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -2.7575   -2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686   -3.5195    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0816   -3.5259    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8855   -2.6029    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3518   -1.6250   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9836   -1.6261   -2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -3.0532   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -3.2829    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089   -4.7408   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -6.1225    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -4.8620    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -6.0943    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -4.8065   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -5.5046   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -6.4352   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215   -2.6076   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -4.1130   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879   -4.3707    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -3.4464    1.6404 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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  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
 50 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 61 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 17  1  0  0  0  0
 29 23  1  0  0  0  0
 39 33  1  0  0  0  0
 57 52  1  0  0  0  0
  1 70  1  0  0  0  0
  1 71  1  0  0  0  0
  1 72  1  0  0  0  0
  2 73  1  0  0  0  0
  2 74  1  0  0  0  0
  3 75  1  0  0  0  0
  3 76  1  0  0  0  0
  4 77  1  0  0  0  0
  4 78  1  0  0  0  0
  5 79  1  0  0  0  0
  5 80  1  0  0  0  0
  8 81  1  0  0  0  0
  9 82  1  6  0  0  0
 10 83  1  0  0  0  0
 10 84  1  0  0  0  0
 13 85  1  0  0  0  0
 16 86  1  0  0  0  0
 17 87  1  6  0  0  0
 20 88  1  0  0  0  0
 21 89  1  1  0  0  0
 22 90  1  0  0  0  0
 22 91  1  0  0  0  0
 24 92  1  0  0  0  0
 25 93  1  0  0  0  0
 27 94  1  0  0  0  0
 28 95  1  0  0  0  0
 29 96  1  0  0  0  0
 32 97  1  0  0  0  0
 33 98  1  1  0  0  0
 34 99  1  0  0  0  0
 34100  1  0  0  0  0
 35101  1  0  0  0  0
 35102  1  0  0  0  0
 36103  1  1  0  0  0
 37104  1  0  0  0  0
 41105  1  1  0  0  0
 42106  1  0  0  0  0
 42107  1  0  0  0  0
 43108  1  6  0  0  0
 44109  1  0  0  0  0
 44110  1  0  0  0  0
 44111  1  0  0  0  0
 45112  1  0  0  0  0
 45113  1  0  0  0  0
 45114  1  0  0  0  0
 49115  1  0  0  0  0
 49116  1  0  0  0  0
 49117  1  0  0  0  0
 50118  1  1  0  0  0
 51119  1  0  0  0  0
 51120  1  0  0  0  0
 53121  1  0  0  0  0
 54122  1  0  0  0  0
 55123  1  0  0  0  0
 56124  1  0  0  0  0
 57125  1  0  0  0  0
 60126  1  0  0  0  0
 61127  1  1  0  0  0
 62128  1  6  0  0  0
 63129  1  0  0  0  0
 63130  1  0  0  0  0
 63131  1  0  0  0  0
 64132  1  0  0  0  0
 64133  1  0  0  0  0
 64134  1  0  0  0  0
 68135  1  6  0  0  0
 69136  1  0  0  0  0
 69137  1  0  0  0  0
 69138  1  0  0  0  0
M  END
Download

3D MOL for NP0005553 (Cyanopeptolin 963A)

     RDKit          3D

138141  0  0  0  0  0  0  0  0999 V2000
   13.3109    1.6935   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5372    3.0058   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3294    2.8993   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.7491   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2598    1.5257    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    0.3823   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8662   -0.1466   -1.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651   -0.1616    0.3676 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -1.3155   -0.1697 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8909   -2.4925    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804   -3.7440    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712   -3.7885   -0.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2587   -4.8752    1.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935   -0.9021   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351    0.2337   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347   -1.6565    0.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -1.1825    0.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4012   -0.6541    1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -0.9912    2.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.1611    1.8783 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    1.3994    1.2710 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0096    2.2859    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    3.5379    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    3.6936   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    4.8690   -1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    5.9222   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    7.1366   -1.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    5.7627    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    4.6103    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793    1.1967    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    0.7595   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    1.4750    0.5268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026    1.4240    1.8615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3808    2.7792    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351    2.6731    3.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516    2.5536    2.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4965    3.5588    1.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098    1.1850    1.4482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    0.5688    1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -0.5540    2.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5382    0.7899    0.4641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7861    1.5889    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9771    1.3375   -0.1183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7734    1.5967   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1284    2.2999    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9884    0.9026   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651    2.0385   -1.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5371   -0.1740   -1.7210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781   -0.0564   -3.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893   -1.4073   -1.2087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8055   -2.5818   -1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2105   -2.5585   -1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5338   -3.1042    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8491   -3.0951    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8811   -2.5699   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5442   -2.0404   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2382   -2.0449   -1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -1.5530   -1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -0.5793   -2.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -2.6511   -1.3581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -3.3064   -0.0832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1577   -4.7397   -0.2692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9823   -5.4740    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -5.4128   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -2.6096    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -2.5539    1.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -2.1001    0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665   -2.3981   -0.1035 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4463   -3.6362    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9510    1.0701   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3922    1.8433   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0259    1.1642   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1935    3.8536   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1518    3.2098   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7969    3.8672   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6538    2.7905    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0584    0.8170   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1336    1.9994   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    1.3889    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6840    2.4873    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    0.2447    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346   -1.4901   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9870   -2.6878    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5645   -2.2763    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697   -5.7860    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -2.5704    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -0.4066   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -0.1882    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    1.9901    2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    2.6198    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    1.7963    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    2.8880   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    5.0145   -2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    7.3238   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    6.5974    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    4.5571    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    1.7126   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    0.9994    2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    3.0283    3.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    3.6235    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353    3.5320    3.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    1.7217    3.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292    2.5978    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900    3.4653    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9012   -0.2465    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1464    1.4131    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6106    2.6854    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4430    0.3358    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7920    1.5853   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2122    0.8212   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4444    2.6432   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8504    3.3253   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0253    1.9089   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2224    2.2352    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455    0.5083   -3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    0.5439   -3.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542   -1.0370   -3.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -1.3574   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605   -3.5507   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -2.7575   -2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686   -3.5195    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0816   -3.5259    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8855   -2.6029    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3518   -1.6250   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9836   -1.6261   -2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -3.0532   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -3.2829    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089   -4.7408   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -6.1225    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -4.8620    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -6.0943    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -4.8065   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -5.5046   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -6.4352   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215   -2.6076   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -4.1130   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879   -4.3707    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -3.4464    1.6404 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  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 21 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 41 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 50 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 61 65  1  0
 65 66  2  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 68 17  1  0
 29 23  1  0
 39 33  1  0
 57 52  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  2 73  1  0
  2 74  1  0
  3 75  1  0
  3 76  1  0
  4 77  1  0
  4 78  1  0
  5 79  1  0
  5 80  1  0
  8 81  1  0
  9 82  1  6
 10 83  1  0
 10 84  1  0
 13 85  1  0
 16 86  1  0
 17 87  1  6
 20 88  1  0
 21 89  1  1
 22 90  1  0
 22 91  1  0
 24 92  1  0
 25 93  1  0
 27 94  1  0
 28 95  1  0
 29 96  1  0
 32 97  1  0
 33 98  1  1
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  1
 37104  1  0
 41105  1  1
 42106  1  0
 42107  1  0
 43108  1  6
 44109  1  0
 44110  1  0
 44111  1  0
 45112  1  0
 45113  1  0
 45114  1  0
 49115  1  0
 49116  1  0
 49117  1  0
 50118  1  1
 51119  1  0
 51120  1  0
 53121  1  0
 54122  1  0
 55123  1  0
 56124  1  0
 57125  1  0
 60126  1  0
 61127  1  1
 62128  1  6
 63129  1  0
 63130  1  0
 63131  1  0
 64132  1  0
 64133  1  0
 64134  1  0
 68135  1  6
 69136  1  0
 69137  1  0
 69138  1  0
M  END
Download

3D SDF for NP0005553 (Cyanopeptolin 963A)


  Mrv1652307012118033D          

138141  0  0  0  0            999 V2000
   13.3109    1.6935   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5372    3.0058   -1.0326 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3294    2.8993   -0.0957 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4749    1.7491   -0.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2598    1.5257    0.2672 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4922    0.3823   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8662   -0.1466   -1.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651   -0.1616    0.3676 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -1.3155   -0.1697 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8909   -2.4925    0.7058 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2804   -3.7440    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712   -3.7885   -0.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2587   -4.8752    1.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935   -0.9021   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351    0.2337   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347   -1.6565    0.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -1.1825    0.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4012   -0.6541    1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -0.9912    2.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.1611    1.8783 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    1.3994    1.2710 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0096    2.2859    0.8278 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4941    3.5379    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    3.6936   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    4.8690   -1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    5.9222   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    7.1366   -1.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    5.7627    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    4.6103    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793    1.1967    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    0.7595   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    1.4750    0.5268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026    1.4240    1.8615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3808    2.7792    2.4768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7351    2.6731    3.1434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7516    2.5536    2.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4965    3.5588    1.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098    1.1850    1.4482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    0.5688    1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -0.5540    2.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5382    0.7899    0.4641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7861    1.5889    0.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9771    1.3375   -0.1183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7734    1.5967   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1284    2.2999    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9884    0.9026   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651    2.0385   -1.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5371   -0.1740   -1.7210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781   -0.0564   -3.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893   -1.4073   -1.2087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8055   -2.5818   -1.6311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2105   -2.5585   -1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5338   -3.1042    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8491   -3.0951    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8811   -2.5699   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5442   -2.0404   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2382   -2.0449   -1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -1.5530   -1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -0.5793   -2.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -2.6511   -1.3581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -3.3064   -0.0832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1577   -4.7397   -0.2692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9823   -5.4740    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -5.4128   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -2.6096    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -2.5539    1.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -2.1001    0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665   -2.3981   -0.1035 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4463   -3.6362    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9510    1.0701   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3922    1.8433   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0259    1.1642   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1935    3.8536   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1518    3.2098   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7969    3.8672   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6538    2.7905    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0584    0.8170   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1336    1.9994   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    1.3889    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6840    2.4873    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    0.2447    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346   -1.4901   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9870   -2.6878    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5645   -2.2763    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697   -5.7860    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -2.5704    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -0.4066   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -0.1882    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    1.9901    2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    2.6198    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    1.7963    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    2.8880   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    5.0145   -2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    7.3238   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    6.5974    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    4.5571    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    1.7126   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    0.9994    2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    3.0283    3.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    3.6235    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353    3.5320    3.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    1.7217    3.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292    2.5978    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900    3.4653    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9012   -0.2465    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1464    1.4131    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6106    2.6854    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4430    0.3358    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7920    1.5853   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2122    0.8212   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4444    2.6432   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8504    3.3253   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0253    1.9089   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2224    2.2352    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455    0.5083   -3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    0.5439   -3.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542   -1.0370   -3.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -1.3574   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605   -3.5507   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -2.7575   -2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686   -3.5195    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0816   -3.5259    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8855   -2.6029    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3518   -1.6250   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9836   -1.6261   -2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -3.0532   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -3.2829    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089   -4.7408   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -6.1225    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -4.8620    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -6.0943    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -4.8065   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -5.5046   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -6.4352   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215   -2.6076   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -4.1130   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879   -4.3707    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -3.4464    1.6404 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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  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
 50 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 61 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 17  1  0  0  0  0
 29 23  1  0  0  0  0
 39 33  1  0  0  0  0
 57 52  1  0  0  0  0
  1 70  1  0  0  0  0
  1 71  1  0  0  0  0
  1 72  1  0  0  0  0
  2 73  1  0  0  0  0
  2 74  1  0  0  0  0
  3 75  1  0  0  0  0
  3 76  1  0  0  0  0
  4 77  1  0  0  0  0
  4 78  1  0  0  0  0
  5 79  1  0  0  0  0
  5 80  1  0  0  0  0
  8 81  1  0  0  0  0
  9 82  1  6  0  0  0
 10 83  1  0  0  0  0
 10 84  1  0  0  0  0
 13 85  1  0  0  0  0
 16 86  1  0  0  0  0
 17 87  1  6  0  0  0
 20 88  1  0  0  0  0
 21 89  1  1  0  0  0
 22 90  1  0  0  0  0
 22 91  1  0  0  0  0
 24 92  1  0  0  0  0
 25 93  1  0  0  0  0
 27 94  1  0  0  0  0
 28 95  1  0  0  0  0
 29 96  1  0  0  0  0
 32 97  1  0  0  0  0
 33 98  1  1  0  0  0
 34 99  1  0  0  0  0
 34100  1  0  0  0  0
 35101  1  0  0  0  0
 35102  1  0  0  0  0
 36103  1  1  0  0  0
 37104  1  0  0  0  0
 41105  1  1  0  0  0
 42106  1  0  0  0  0
 42107  1  0  0  0  0
 43108  1  6  0  0  0
 44109  1  0  0  0  0
 44110  1  0  0  0  0
 44111  1  0  0  0  0
 45112  1  0  0  0  0
 45113  1  0  0  0  0
 45114  1  0  0  0  0
 49115  1  0  0  0  0
 49116  1  0  0  0  0
 49117  1  0  0  0  0
 50118  1  1  0  0  0
 51119  1  0  0  0  0
 51120  1  0  0  0  0
 53121  1  0  0  0  0
 54122  1  0  0  0  0
 55123  1  0  0  0  0
 56124  1  0  0  0  0
 57125  1  0  0  0  0
 60126  1  0  0  0  0
 61127  1  1  0  0  0
 62128  1  6  0  0  0
 63129  1  0  0  0  0
 63130  1  0  0  0  0
 63131  1  0  0  0  0
 64132  1  0  0  0  0
 64133  1  0  0  0  0
 64134  1  0  0  0  0
 68135  1  6  0  0  0
 69136  1  0  0  0  0
 69137  1  0  0  0  0
 69138  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005553

> <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])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H69N7O13/c1-8-9-11-16-38(58)50-35(26-40(60)61)44(63)54-42-29(6)69-49(68)41(28(4)5)53-45(64)36(25-30-14-12-10-13-15-30)55(7)48(67)37(23-27(2)3)56-39(59)22-21-33(47(56)66)51-43(62)34(52-46(42)65)24-31-17-19-32(57)20-18-31/h10,12-15,17-20,27-29,33-37,39,41-42,57,59H,8-9,11,16,21-26H2,1-7H3,(H,50,58)(H,51,62)(H,52,65)(H,53,64)(H,54,63)(H,60,61)/t29-,33+,34+,35+,36+,37+,39-,41+,42+/m1/s1

> <INCHI_KEY>
NGPDQWFWZNXVLZ-AYGLBTBXSA-N

> <FORMULA>
C49H69N7O13

> <MOLECULAR_WEIGHT>
964.127

> <EXACT_MASS>
963.49533531

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
101.52123203921538

> <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)-5-benzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-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>
2.41

> <JCHEM_LOGP>
2.501696445999997

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.498268965398315

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.964359272550573

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4622584405974957

> <JCHEM_POLAR_SURFACE_AREA>
290.17999999999995

> <JCHEM_REFRACTIVITY>
248.27530000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-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 NP0005553 (Cyanopeptolin 963A)

     RDKit          3D

138141  0  0  0  0  0  0  0  0999 V2000
   13.3109    1.6935   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5372    3.0058   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3294    2.8993   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.7491   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2598    1.5257    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    0.3823   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8662   -0.1466   -1.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651   -0.1616    0.3676 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -1.3155   -0.1697 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8909   -2.4925    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804   -3.7440    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712   -3.7885   -0.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2587   -4.8752    1.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935   -0.9021   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351    0.2337   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347   -1.6565    0.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -1.1825    0.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4012   -0.6541    1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -0.9912    2.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.1611    1.8783 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    1.3994    1.2710 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0096    2.2859    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    3.5379    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    3.6936   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    4.8690   -1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    5.9222   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    7.1366   -1.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    5.7627    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    4.6103    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793    1.1967    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    0.7595   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    1.4750    0.5268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026    1.4240    1.8615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3808    2.7792    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351    2.6731    3.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516    2.5536    2.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4965    3.5588    1.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098    1.1850    1.4482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    0.5688    1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -0.5540    2.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5382    0.7899    0.4641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7861    1.5889    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9771    1.3375   -0.1183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7734    1.5967   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1284    2.2999    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9884    0.9026   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651    2.0385   -1.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5371   -0.1740   -1.7210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781   -0.0564   -3.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893   -1.4073   -1.2087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8055   -2.5818   -1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2105   -2.5585   -1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5338   -3.1042    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8491   -3.0951    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8811   -2.5699   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5442   -2.0404   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2382   -2.0449   -1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -1.5530   -1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -0.5793   -2.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -2.6511   -1.3581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -3.3064   -0.0832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1577   -4.7397   -0.2692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9823   -5.4740    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -5.4128   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -2.6096    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -2.5539    1.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -2.1001    0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665   -2.3981   -0.1035 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4463   -3.6362    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9510    1.0701   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3922    1.8433   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0259    1.1642   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1935    3.8536   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1518    3.2098   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7969    3.8672   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6538    2.7905    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0584    0.8170   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1336    1.9994   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    1.3889    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6840    2.4873    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    0.2447    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346   -1.4901   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9870   -2.6878    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5645   -2.2763    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697   -5.7860    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -2.5704    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -0.4066   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -0.1882    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    1.9901    2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    2.6198    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    1.7963    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    2.8880   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    5.0145   -2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    7.3238   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    6.5974    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    4.5571    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    1.7126   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    0.9994    2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    3.0283    3.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    3.6235    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353    3.5320    3.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    1.7217    3.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292    2.5978    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900    3.4653    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9012   -0.2465    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1464    1.4131    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6106    2.6854    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4430    0.3358    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7920    1.5853   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2122    0.8212   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4444    2.6432   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8504    3.3253   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0253    1.9089   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2224    2.2352    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455    0.5083   -3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    0.5439   -3.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542   -1.0370   -3.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -1.3574   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605   -3.5507   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -2.7575   -2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686   -3.5195    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0816   -3.5259    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8855   -2.6029    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3518   -1.6250   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9836   -1.6261   -2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -3.0532   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -3.2829    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089   -4.7408   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -6.1225    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -4.8620    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -6.0943    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -4.8065   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -5.5046   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -6.4352   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215   -2.6076   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -4.1130   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879   -4.3707    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -3.4464    1.6404 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  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 21 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 41 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 50 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 61 65  1  0
 65 66  2  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 68 17  1  0
 29 23  1  0
 39 33  1  0
 57 52  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  2 73  1  0
  2 74  1  0
  3 75  1  0
  3 76  1  0
  4 77  1  0
  4 78  1  0
  5 79  1  0
  5 80  1  0
  8 81  1  0
  9 82  1  6
 10 83  1  0
 10 84  1  0
 13 85  1  0
 16 86  1  0
 17 87  1  6
 20 88  1  0
 21 89  1  1
 22 90  1  0
 22 91  1  0
 24 92  1  0
 25 93  1  0
 27 94  1  0
 28 95  1  0
 29 96  1  0
 32 97  1  0
 33 98  1  1
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  1
 37104  1  0
 41105  1  1
 42106  1  0
 42107  1  0
 43108  1  6
 44109  1  0
 44110  1  0
 44111  1  0
 45112  1  0
 45113  1  0
 45114  1  0
 49115  1  0
 49116  1  0
 49117  1  0
 50118  1  1
 51119  1  0
 51120  1  0
 53121  1  0
 54122  1  0
 55123  1  0
 56124  1  0
 57125  1  0
 60126  1  0
 61127  1  1
 62128  1  6
 63129  1  0
 63130  1  0
 63131  1  0
 64132  1  0
 64133  1  0
 64134  1  0
 68135  1  6
 69136  1  0
 69137  1  0
 69138  1  0
M  END
Download

PDB for NP0005553 (Cyanopeptolin 963A)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      13.311   1.694  -0.979  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.537   3.006  -1.033  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.329   2.899  -0.096  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.475   1.749  -0.582  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.260   1.526   0.267  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.492   0.382  -0.261  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.866  -0.147  -1.341  0.00  0.00           O+0
HETATM    8  N   UNK     0       7.365  -0.162   0.368  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.609  -1.315  -0.170  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.891  -2.493   0.706  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.280  -3.744   0.229  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.771  -3.789  -0.913  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.259  -4.875   1.019  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.194  -0.902  -0.219  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.935   0.234  -0.744  0.00  0.00           O+0
HETATM   16  N   UNK     0       4.135  -1.657   0.276  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.734  -1.183   0.189  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.401  -0.654   1.540  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.213  -0.991   2.474  0.00  0.00           O+0
HETATM   20  N   UNK     0       1.303   0.161   1.878  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.890   1.399   1.271  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.010   2.286   0.828  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.494   3.538   0.212  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.293   3.694  -1.143  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.802   4.869  -1.690  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.503   5.922  -0.852  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.008   7.137  -1.306  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.706   5.763   0.498  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.187   4.610   1.031  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.179   1.197   0.259  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.207   0.760  -0.864  0.00  0.00           O+0
HETATM   32  N   UNK     0      -1.571   1.475   0.527  0.00  0.00           N+0
HETATM   33  C   UNK     0      -2.103   1.424   1.861  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.381   2.779   2.477  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.735   2.673   3.143  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.752   2.554   2.027  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.497   3.559   1.151  0.00  0.00           O+0
HETATM   38  N   UNK     0      -4.510   1.185   1.448  0.00  0.00           N+0
HETATM   39  C   UNK     0      -3.376   0.569   1.930  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.095  -0.554   2.435  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.538   0.790   0.464  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.786   1.589   0.722  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.977   1.337  -0.118  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.773   1.597  -1.591  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.128   2.300   0.275  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.988   0.903  -0.906  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.865   2.038  -1.502  0.00  0.00           O+0
HETATM   48  N   UNK     0      -4.537  -0.174  -1.721  0.00  0.00           N+0
HETATM   49  C   UNK     0      -4.578  -0.056  -3.191  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.989  -1.407  -1.209  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.806  -2.582  -1.631  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.210  -2.559  -1.183  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.534  -3.104   0.068  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.849  -3.095   0.459  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.881  -2.570  -0.328  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.544  -2.040  -1.550  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.238  -2.045  -1.946  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.557  -1.553  -1.647  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.092  -0.579  -2.337  0.00  0.00           O+0
HETATM   60  N   UNK     0      -1.726  -2.651  -1.358  0.00  0.00           N+0
HETATM   61  C   UNK     0      -1.550  -3.306  -0.083  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.158  -4.740  -0.269  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.982  -5.474   1.016  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.217  -5.413  -1.155  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.517  -2.610   0.746  0.00  0.00           C+0
HETATM   66  O   UNK     0      -0.815  -2.554   1.996  0.00  0.00           O+0
HETATM   67  O   UNK     0       0.586  -2.100   0.252  0.00  0.00           O+0
HETATM   68  C   UNK     0       1.867  -2.398  -0.104  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.446  -3.636   0.589  0.00  0.00           C+0
HETATM   70  H   UNK     0      12.951   1.070  -1.849  0.00  0.00           H+0
HETATM   71  H   UNK     0      14.392   1.843  -1.097  0.00  0.00           H+0
HETATM   72  H   UNK     0      13.026   1.164  -0.039  0.00  0.00           H+0
HETATM   73  H   UNK     0      13.194   3.854  -0.734  0.00  0.00           H+0
HETATM   74  H   UNK     0      12.152   3.210  -2.049  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.797   3.867  -0.197  0.00  0.00           H+0
HETATM   76  H   UNK     0      11.654   2.791   0.949  0.00  0.00           H+0
HETATM   77  H   UNK     0      11.058   0.817  -0.686  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.134   1.999  -1.609  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.527   1.389   1.346  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.684   2.487   0.252  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.019   0.245   1.256  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.035  -1.490  -1.191  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.987  -2.688   0.799  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.564  -2.276   1.759  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.970  -5.786   0.688  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.222  -2.570   0.761  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.645  -0.407  -0.584  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.704  -0.188   2.693  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.393   1.990   2.120  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.526   2.620   1.781  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.770   1.796   0.204  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.526   2.888  -1.833  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.634   5.014  -2.747  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.991   7.324  -1.400  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.470   6.597   1.155  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.320   4.557   2.109  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.156   1.713  -0.307  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.302   0.999   2.498  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.649   3.028   3.309  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.279   3.624   1.785  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.935   3.532   3.816  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.713   1.722   3.736  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.729   2.598   2.519  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.790   3.465   0.517  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.901  -0.247   0.552  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.146   1.413   1.791  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.611   2.685   0.703  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.443   0.336   0.058  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.792   1.585  -2.119  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.212   0.821  -2.094  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.444   2.643  -1.762  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.850   3.325  -0.048  0.00  0.00           H+0
HETATM  113  H   UNK     0     -10.025   1.909  -0.213  0.00  0.00           H+0
HETATM  114  H   UNK     0      -9.222   2.235   1.370  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.446   0.508  -3.554  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.686   0.544  -3.550  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.454  -1.037  -3.689  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.963  -1.357  -0.101  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.361  -3.551  -1.240  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.832  -2.757  -2.738  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.769  -3.519   0.701  0.00  0.00           H+0
HETATM  122  H   UNK     0      -8.082  -3.526   1.444  0.00  0.00           H+0
HETATM  123  H   UNK     0      -9.886  -2.603   0.054  0.00  0.00           H+0
HETATM  124  H   UNK     0      -9.352  -1.625  -2.175  0.00  0.00           H+0
HETATM  125  H   UNK     0      -6.984  -1.626  -2.916  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.158  -3.053  -2.159  0.00  0.00           H+0
HETATM  127  H   UNK     0      -2.552  -3.283   0.405  0.00  0.00           H+0
HETATM  128  H   UNK     0      -0.209  -4.741  -0.883  0.00  0.00           H+0
HETATM  129  H   UNK     0      -1.877  -6.122   1.159  0.00  0.00           H+0
HETATM  130  H   UNK     0      -0.905  -4.862   1.919  0.00  0.00           H+0
HETATM  131  H   UNK     0      -0.047  -6.094   0.957  0.00  0.00           H+0
HETATM  132  H   UNK     0      -2.428  -4.806  -2.043  0.00  0.00           H+0
HETATM  133  H   UNK     0      -3.147  -5.505  -0.546  0.00  0.00           H+0
HETATM  134  H   UNK     0      -1.866  -6.435  -1.368  0.00  0.00           H+0
HETATM  135  H   UNK     0       2.022  -2.608  -1.190  0.00  0.00           H+0
HETATM  136  H   UNK     0       3.214  -4.113  -0.022  0.00  0.00           H+0
HETATM  137  H   UNK     0       1.588  -4.371   0.609  0.00  0.00           H+0
HETATM  138  H   UNK     0       2.691  -3.446   1.640  0.00  0.00           H+0
CONECT    1    2   70   71   72                                             
CONECT    2    1    3   73   74                                             
CONECT    3    2    4   75   76                                             
CONECT    4    3    5   77   78                                             
CONECT    5    4    6   79   80                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   81                                                  
CONECT    9    8   10   14   82                                             
CONECT   10    9   11   83   84                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   85                                                       
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   86                                                  
CONECT   17   16   18   68   87                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   88                                                  
CONECT   21   20   22   30   89                                             
CONECT   22   21   23   90   91                                             
CONECT   23   22   24   29                                                  
CONECT   24   23   25   92                                                  
CONECT   25   24   26   93                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   94                                                       
CONECT   28   26   29   95                                                  
CONECT   29   28   23   96                                                  
CONECT   30   21   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   97                                                  
CONECT   33   32   34   39   98                                             
CONECT   34   33   35   99  100                                             
CONECT   35   34   36  101  102                                             
CONECT   36   35   37   38  103                                             
CONECT   37   36  104                                                       
CONECT   38   36   39   41                                                  
CONECT   39   38   40   33                                                  
CONECT   40   39                                                            
CONECT   41   38   42   46  105                                             
CONECT   42   41   43  106  107                                             
CONECT   43   42   44   45  108                                             
CONECT   44   43  109  110  111                                             
CONECT   45   43  112  113  114                                             
CONECT   46   41   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48  115  116  117                                             
CONECT   50   48   51   58  118                                             
CONECT   51   50   52  119  120                                             
CONECT   52   51   53   57                                                  
CONECT   53   52   54  121                                                  
CONECT   54   53   55  122                                                  
CONECT   55   54   56  123                                                  
CONECT   56   55   57  124                                                  
CONECT   57   56   52  125                                                  
CONECT   58   50   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61  126                                                  
CONECT   61   60   62   65  127                                             
CONECT   62   61   63   64  128                                             
CONECT   63   62  129  130  131                                             
CONECT   64   62  132  133  134                                             
CONECT   65   61   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69   17  135                                             
CONECT   69   68  136  137  138                                             
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    2                                                            
CONECT   74    2                                                            
CONECT   75    3                                                            
CONECT   76    3                                                            
CONECT   77    4                                                            
CONECT   78    4                                                            
CONECT   79    5                                                            
CONECT   80    5                                                            
CONECT   81    8                                                            
CONECT   82    9                                                            
CONECT   83   10                                                            
CONECT   84   10                                                            
CONECT   85   13                                                            
CONECT   86   16                                                            
CONECT   87   17                                                            
CONECT   88   20                                                            
CONECT   89   21                                                            
CONECT   90   22                                                            
CONECT   91   22                                                            
CONECT   92   24                                                            
CONECT   93   25                                                            
CONECT   94   27                                                            
CONECT   95   28                                                            
CONECT   96   29                                                            
CONECT   97   32                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   34                                                            
CONECT  101   35                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   37                                                            
CONECT  105   41                                                            
CONECT  106   42                                                            
CONECT  107   42                                                            
CONECT  108   43                                                            
CONECT  109   44                                                            
CONECT  110   44                                                            
CONECT  111   44                                                            
CONECT  112   45                                                            
CONECT  113   45                                                            
CONECT  114   45                                                            
CONECT  115   49                                                            
CONECT  116   49                                                            
CONECT  117   49                                                            
CONECT  118   50                                                            
CONECT  119   51                                                            
CONECT  120   51                                                            
CONECT  121   53                                                            
CONECT  122   54                                                            
CONECT  123   55                                                            
CONECT  124   56                                                            
CONECT  125   57                                                            
CONECT  126   60                                                            
CONECT  127   61                                                            
CONECT  128   62                                                            
CONECT  129   63                                                            
CONECT  130   63                                                            
CONECT  131   63                                                            
CONECT  132   64                                                            
CONECT  133   64                                                            
CONECT  134   64                                                            
CONECT  135   68                                                            
CONECT  136   69                                                            
CONECT  137   69                                                            
CONECT  138   69                                                            
MASTER        0    0    0    0    0    0    0    0  138    0  282    0
END
Download

3D PDB for NP0005553 (Cyanopeptolin 963A)

Download
SMILES for NP0005553 (Cyanopeptolin 963A)
[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])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
Download
INCHI for NP0005553 (Cyanopeptolin 963A)
InChI=1S/C49H69N7O13/c1-8-9-11-16-38(58)50-35(26-40(60)61)44(63)54-42-29(6)69-49(68)41(28(4)5)53-45(64)36(25-30-14-12-10-13-15-30)55(7)48(67)37(23-27(2)3)56-39(59)22-21-33(47(56)66)51-43(62)34(52-46(42)65)24-31-17-19-32(57)20-18-31/h10,12-15,17-20,27-29,33-37,39,41-42,57,59H,8-9,11,16,21-26H2,1-7H3,(H,50,58)(H,51,62)(H,52,65)(H,53,64)(H,54,63)(H,60,61)/t29-,33+,34+,35+,36+,37+,39-,41+,42+/m1/s1
Download
View in JSmolView NMR Assignments
Synonyms
ValueSource
(3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-6,13,16,21-tetrahydroxy-15-[(4-hydroxyphenyl)methyl]-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 FormulaC49H69N7O13
Average Mass964.1270 Da
Monoisotopic Mass963.49534 Da
IUPAC Name(3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-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)-5-benzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-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](CC3=CC=C(O)C=C3)NC1=O)C2=O)C(C)C
InChI Identifier
InChI=1S/C49H69N7O13/c1-8-9-11-16-38(58)50-35(26-40(60)61)44(63)54-42-29(6)69-49(68)41(28(4)5)53-45(64)36(25-30-14-12-10-13-15-30)55(7)48(67)37(23-27(2)3)56-39(59)22-21-33(47(56)66)51-43(62)34(52-46(42)65)24-31-17-19-32(57)20-18-31/h10,12-15,17-20,27-29,33-37,39,41-42,57,59H,8-9,11,16,21-26H2,1-7H3,(H,50,58)(H,51,62)(H,52,65)(H,53,64)(H,54,63)(H,60,61)/t29-,33+,34+,35+,36+,37+,39-,41+,42+/m1/s1
InChI KeyNGPDQWFWZNXVLZ-AYGLBTBXSA-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 sp. PCC7806-
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
logP2.41ALOGPS
logP2.5ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.96ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area290.18 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity248.28 m³·mol⁻¹ChemAxon
Polarizability101.52 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA006767  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9369008  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11193939  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Bister B, Keller S, Baumann HI, Nicholson G, Weist S, Jung G, Sussmuth RD, Juttner F: Cyanopeptolin 963A, a chymotrypsin inhibitor of Microcystis PCC 7806. J Nat Prod. 2004 Oct;67(10):1755-7. doi: 10.1021/np049828f. [PubMed:15497957  ]