NP-MRD: Showing NP-Card for Biphenomycin C (NP0022929)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 08:04:50 UTC

Updated at

2021-07-15 17:40:22 UTC

NP-MRD ID

NP0022929

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Biphenomycin C

Provided By

NPAtlas

Description

Biphenomycin C is found in Streptomyces, Streptomyces griseorubiginosus and Streptomyces griseorubiginosus No.43708. Biphenomycin C was first documented in 1993 (PMID: 8436546). Based on a literature review very few articles have been published on (2S)-2-{[2-({[(7R,8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,7,10,13,17-pentahydroxy-9,12-diazatricyclo[14.3.1.1²,⁶]Henicosa-1(20),2(21),3,5,9,12,16,18-octaen-8-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-3-hydroxypropanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108123D          

 97 99  0  0  0  0            999 V2000
   -0.6897   -3.9996    2.6159 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9044   -2.6979    3.2217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3192   -2.2114    3.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2136   -3.1338    3.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -2.0276    1.5997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9024   -0.9991    0.8196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0066    0.2919    1.4023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    0.9147    2.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    1.4172    3.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    1.1529    2.2102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9213    0.7745    3.5191 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6762    2.6682    2.0208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6022    3.0378    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    2.6935   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399    2.9296   -1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251    3.5248   -2.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0290    3.8948   -1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972    3.6372    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8026    3.9975    1.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473    2.2865   -2.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    1.8231   -3.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286    0.9268   -4.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    0.4837   -4.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166   -0.4419   -5.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.9234   -3.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    1.8250   -2.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -0.0004   -3.6753 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0171    0.5956   -3.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555   -0.8184   -2.3488 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9264   -0.2854   -1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950    0.6728   -0.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -0.8793   -1.4989 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -0.4094   -0.6790 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2246   -1.1616    0.6916 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3660   -0.6925    1.5347 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3194   -1.3199    2.9371 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1801   -1.0331    3.6053 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.2148    3.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    1.0754    3.1295 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -0.5304    4.7237 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -0.8622   -1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231   -1.8144   -2.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   -0.3402   -1.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340   -0.9391   -1.6831 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4200   -0.0713   -2.9026 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3617    0.0180   -3.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -1.0844   -0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042   -0.6612    0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3486   -1.7112   -1.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -0.7989   -1.7911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -1.2026   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   -2.0111   -0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -4.5733    3.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383   -4.3754    2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -1.9332    2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -2.7563    4.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -1.2818    3.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -2.9747    3.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -3.0223    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -1.7629    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -1.3779    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.9439    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187    0.5695    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4149    1.5659    3.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4194   -0.1224    3.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407    2.7001    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    3.3146    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    2.3831    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529    3.7829   -3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9429    4.3557   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6506    4.4210    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    2.1462   -3.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    0.5922   -5.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -0.7195   -6.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    2.3118   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -0.8463   -4.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    1.0046   -3.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937   -1.8257   -2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -1.6714   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    0.6310   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206   -2.2277    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -0.8753    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139   -1.1815    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    0.3789    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -2.4034    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   -0.9285    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    1.3916    2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    1.6450    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -1.1774    5.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -0.0746    4.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402    0.4383   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990   -1.8975   -2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3045   -0.5986   -3.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500    0.9201   -2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032    0.9318   -4.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6032   -2.6296   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -0.4026   -2.4875 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 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
 37 38  2  3  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 29 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51  6  1  0  0  0  0
 18 13  1  0  0  0  0
 26 20  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2 55  1  0  0  0  0
  2 56  1  0  0  0  0
  3 57  1  1  0  0  0
  4 58  1  0  0  0  0
  5 59  1  0  0  0  0
  5 60  1  0  0  0  0
  6 61  1  6  0  0  0
  7 62  1  0  0  0  0
 10 63  1  6  0  0  0
 11 64  1  0  0  0  0
 11 65  1  0  0  0  0
 12 66  1  0  0  0  0
 12 67  1  0  0  0  0
 14 68  1  0  0  0  0
 16 69  1  0  0  0  0
 17 70  1  0  0  0  0
 19 71  1  0  0  0  0
 21 72  1  0  0  0  0
 22 73  1  0  0  0  0
 24 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 76  1  6  0  0  0
 28 77  1  0  0  0  0
 29 78  1  6  0  0  0
 32 79  1  0  0  0  0
 33 80  1  1  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 43 91  1  0  0  0  0
 44 92  1  6  0  0  0
 45 93  1  0  0  0  0
 45 94  1  0  0  0  0
 46 95  1  0  0  0  0
 49 96  1  0  0  0  0
 50 97  1  0  0  0  0
M  END

     RDKit          3D

 97 99  0  0  0  0  0  0  0  0999 V2000
   -0.6897   -3.9996    2.6159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -2.6979    3.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   -2.2114    3.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2136   -3.1338    3.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -2.0276    1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   -0.9991    0.8196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0066    0.2919    1.4023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    0.9147    2.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    1.4172    3.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    1.1529    2.2102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9213    0.7745    3.5191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762    2.6682    2.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022    3.0378    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    2.6935   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399    2.9296   -1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251    3.5248   -2.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0290    3.8948   -1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972    3.6372    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8026    3.9975    1.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473    2.2865   -2.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    1.8231   -3.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286    0.9268   -4.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    0.4837   -4.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166   -0.4419   -5.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.9234   -3.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    1.8250   -2.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -0.0004   -3.6753 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0171    0.5956   -3.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555   -0.8184   -2.3488 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9264   -0.2854   -1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950    0.6728   -0.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -0.8793   -1.4989 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -0.4094   -0.6790 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2246   -1.1616    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -0.6925    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194   -1.3199    2.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -1.0331    3.6053 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.2148    3.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    1.0754    3.1295 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -0.5304    4.7237 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -0.8622   -1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231   -1.8144   -2.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   -0.3402   -1.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340   -0.9391   -1.6831 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4200   -0.0713   -2.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3617    0.0180   -3.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -1.0844   -0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042   -0.6612    0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3486   -1.7112   -1.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -0.7989   -1.7911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -1.2026   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   -2.0111   -0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -4.5733    3.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383   -4.3754    2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -1.9332    2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -2.7563    4.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -1.2818    3.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -2.9747    3.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -3.0223    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -1.7629    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -1.3779    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.9439    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187    0.5695    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4149    1.5659    3.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4194   -0.1224    3.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407    2.7001    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    3.3146    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    2.3831    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529    3.7829   -3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9429    4.3557   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6506    4.4210    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    2.1462   -3.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    0.5922   -5.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -0.7195   -6.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    2.3118   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -0.8463   -4.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    1.0046   -3.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937   -1.8257   -2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -1.6714   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    0.6310   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206   -2.2277    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -0.8753    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139   -1.1815    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    0.3789    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -2.4034    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   -0.9285    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    1.3916    2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    1.6450    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -1.1774    5.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -0.0746    4.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402    0.4383   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990   -1.8975   -2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3045   -0.5986   -3.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500    0.9201   -2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032    0.9318   -4.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6032   -2.6296   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -0.4026   -2.4875 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 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
 37 38  2  3
 38 39  1  0
 38 40  1  0
 33 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  2  0
 47 49  1  0
 29 50  1  0
 50 51  1  0
 51 52  2  0
 51  6  1  0
 18 13  1  0
 26 20  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  1
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  6
  7 62  1  0
 10 63  1  6
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 14 68  1  0
 16 69  1  0
 17 70  1  0
 19 71  1  0
 21 72  1  0
 22 73  1  0
 24 74  1  0
 26 75  1  0
 27 76  1  6
 28 77  1  0
 29 78  1  6
 32 79  1  0
 33 80  1  1
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
 43 91  1  0
 44 92  1  6
 45 93  1  0
 45 94  1  0
 46 95  1  0
 49 96  1  0
 50 97  1  0
M  END


  Mrv1652307042108123D          

 97 99  0  0  0  0            999 V2000
   -0.6897   -3.9996    2.6159 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9044   -2.6979    3.2217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3192   -2.2114    3.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2136   -3.1338    3.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -2.0276    1.5997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9024   -0.9991    0.8196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0066    0.2919    1.4023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    0.9147    2.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    1.4172    3.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    1.1529    2.2102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9213    0.7745    3.5191 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6762    2.6682    2.0208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6022    3.0378    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    2.6935   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399    2.9296   -1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251    3.5248   -2.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0290    3.8948   -1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972    3.6372    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8026    3.9975    1.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473    2.2865   -2.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    1.8231   -3.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286    0.9268   -4.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    0.4837   -4.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166   -0.4419   -5.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.9234   -3.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    1.8250   -2.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -0.0004   -3.6753 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0171    0.5956   -3.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555   -0.8184   -2.3488 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9264   -0.2854   -1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950    0.6728   -0.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -0.8793   -1.4989 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -0.4094   -0.6790 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2246   -1.1616    0.6916 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3660   -0.6925    1.5347 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3194   -1.3199    2.9371 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1801   -1.0331    3.6053 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.2148    3.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    1.0754    3.1295 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -0.5304    4.7237 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -0.8622   -1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231   -1.8144   -2.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   -0.3402   -1.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340   -0.9391   -1.6831 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4200   -0.0713   -2.9026 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3617    0.0180   -3.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -1.0844   -0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042   -0.6612    0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3486   -1.7112   -1.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -0.7989   -1.7911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -1.2026   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   -2.0111   -0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -4.5733    3.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383   -4.3754    2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -1.9332    2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -2.7563    4.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -1.2818    3.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -2.9747    3.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -3.0223    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -1.7629    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -1.3779    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.9439    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187    0.5695    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4149    1.5659    3.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4194   -0.1224    3.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407    2.7001    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    3.3146    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    2.3831    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529    3.7829   -3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9429    4.3557   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6506    4.4210    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    2.1462   -3.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    0.5922   -5.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -0.7195   -6.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    2.3118   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -0.8463   -4.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    1.0046   -3.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937   -1.8257   -2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -1.6714   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    0.6310   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206   -2.2277    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -0.8753    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139   -1.1815    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    0.3789    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -2.4034    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   -0.9285    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    1.3916    2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    1.6450    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -1.1774    5.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -0.0746    4.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402    0.4383   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990   -1.8975   -2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3045   -0.5986   -3.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500    0.9201   -2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032    0.9318   -4.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6032   -2.6296   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -0.4026   -2.4875 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 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
 37 38  2  3  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 29 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51  6  1  0  0  0  0
 18 13  1  0  0  0  0
 26 20  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2 55  1  0  0  0  0
  2 56  1  0  0  0  0
  3 57  1  1  0  0  0
  4 58  1  0  0  0  0
  5 59  1  0  0  0  0
  5 60  1  0  0  0  0
  6 61  1  6  0  0  0
  7 62  1  0  0  0  0
 10 63  1  6  0  0  0
 11 64  1  0  0  0  0
 11 65  1  0  0  0  0
 12 66  1  0  0  0  0
 12 67  1  0  0  0  0
 14 68  1  0  0  0  0
 16 69  1  0  0  0  0
 17 70  1  0  0  0  0
 19 71  1  0  0  0  0
 21 72  1  0  0  0  0
 22 73  1  0  0  0  0
 24 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 76  1  6  0  0  0
 28 77  1  0  0  0  0
 29 78  1  6  0  0  0
 32 79  1  0  0  0  0
 33 80  1  1  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 43 91  1  0  0  0  0
 44 92  1  6  0  0  0
 45 93  1  0  0  0  0
 45 94  1  0  0  0  0
 46 95  1  0  0  0  0
 49 96  1  0  0  0  0
 50 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C2=C([H])C(=C([H])C([H])=C2O[H])C2=C([H])C([H])=C(O[H])C(=C2[H])[C@@]1([H])O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H45N9O11/c33-12-17(43)11-21-29(49)41-25(30(50)38-20(2-1-7-37-32(35)36)28(48)40-22(13-42)31(51)52)26(46)18-9-15(4-6-24(18)45)14-3-5-23(44)16(8-14)10-19(34)27(47)39-21/h3-6,8-9,17,19-22,25-26,42-46H,1-2,7,10-13,33-34H2,(H,38,50)(H,39,47)(H,40,48)(H,41,49)(H,51,52)(H4,35,36,37)/t17-,19+,20+,21+,22+,25+,26-/m1/s1

> <INCHI_KEY>
KSORASLRRSMSMP-UKOLREMNSA-N

> <FORMULA>
C32H45N9O11

> <MOLECULAR_WEIGHT>
731.764

> <EXACT_MASS>
731.323853305

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
73.5347979445614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-{[(7R,8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.1^{2,6}]henicosa-1(19),2,4,6(21),16(20),17-hexaen-8-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-2.95

> <JCHEM_LOGP>
-7.217096569285444

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.309013506633635

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.035093685319837

> <JCHEM_PKA_STRONGEST_BASIC>
10.531747828797563

> <JCHEM_POLAR_SURFACE_AREA>
371.28999999999996

> <JCHEM_REFRACTIVITY>
181.87820000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-{[(7R,8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.1^{2,6}]henicosa-1(19),2,4,6(21),16(20),17-hexaen-8-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97 99  0  0  0  0  0  0  0  0999 V2000
   -0.6897   -3.9996    2.6159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -2.6979    3.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   -2.2114    3.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2136   -3.1338    3.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -2.0276    1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   -0.9991    0.8196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0066    0.2919    1.4023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    0.9147    2.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    1.4172    3.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    1.1529    2.2102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9213    0.7745    3.5191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762    2.6682    2.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022    3.0378    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    2.6935   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399    2.9296   -1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251    3.5248   -2.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0290    3.8948   -1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972    3.6372    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8026    3.9975    1.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473    2.2865   -2.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    1.8231   -3.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286    0.9268   -4.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    0.4837   -4.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166   -0.4419   -5.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.9234   -3.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    1.8250   -2.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -0.0004   -3.6753 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0171    0.5956   -3.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555   -0.8184   -2.3488 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9264   -0.2854   -1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950    0.6728   -0.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -0.8793   -1.4989 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -0.4094   -0.6790 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2246   -1.1616    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -0.6925    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194   -1.3199    2.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -1.0331    3.6053 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.2148    3.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    1.0754    3.1295 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -0.5304    4.7237 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -0.8622   -1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231   -1.8144   -2.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   -0.3402   -1.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340   -0.9391   -1.6831 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4200   -0.0713   -2.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3617    0.0180   -3.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -1.0844   -0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042   -0.6612    0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3486   -1.7112   -1.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -0.7989   -1.7911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -1.2026   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   -2.0111   -0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -4.5733    3.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383   -4.3754    2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -1.9332    2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -2.7563    4.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -1.2818    3.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -2.9747    3.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -3.0223    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -1.7629    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -1.3779    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.9439    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187    0.5695    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4149    1.5659    3.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4194   -0.1224    3.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407    2.7001    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    3.3146    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    2.3831    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529    3.7829   -3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9429    4.3557   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6506    4.4210    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    2.1462   -3.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    0.5922   -5.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -0.7195   -6.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    2.3118   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -0.8463   -4.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    1.0046   -3.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937   -1.8257   -2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -1.6714   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    0.6310   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206   -2.2277    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -0.8753    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139   -1.1815    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    0.3789    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -2.4034    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   -0.9285    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    1.3916    2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    1.6450    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -1.1774    5.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -0.0746    4.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402    0.4383   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990   -1.8975   -2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3045   -0.5986   -3.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500    0.9201   -2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032    0.9318   -4.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6032   -2.6296   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -0.4026   -2.4875 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 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
 37 38  2  3
 38 39  1  0
 38 40  1  0
 33 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  2  0
 47 49  1  0
 29 50  1  0
 50 51  1  0
 51 52  2  0
 51  6  1  0
 18 13  1  0
 26 20  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  1
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  6
  7 62  1  0
 10 63  1  6
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 14 68  1  0
 16 69  1  0
 17 70  1  0
 19 71  1  0
 21 72  1  0
 22 73  1  0
 24 74  1  0
 26 75  1  0
 27 76  1  6
 28 77  1  0
 29 78  1  6
 32 79  1  0
 33 80  1  1
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
 43 91  1  0
 44 92  1  6
 45 93  1  0
 45 94  1  0
 46 95  1  0
 49 96  1  0
 50 97  1  0
M  END

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  N   UNK     0      -0.690  -4.000   2.616  0.00  0.00           N+0
HETATM    2  C   UNK     0      -0.904  -2.698   3.222  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.319  -2.211   3.009  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.214  -3.134   3.586  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.720  -2.028   1.600  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.902  -0.999   0.820  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.007   0.292   1.402  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.912   0.915   2.244  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.381   1.417   3.329  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.366   1.153   2.210  0.00  0.00           C+0
HETATM   11  N   UNK     0      -4.921   0.775   3.519  0.00  0.00           N+0
HETATM   12  C   UNK     0      -4.676   2.668   2.021  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.602   3.038   0.549  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.620   2.693  -0.328  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.840   2.930  -1.691  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.025   3.525  -2.092  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.029   3.895  -1.219  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.797   3.637   0.113  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.803   3.998   1.030  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.047   2.287  -2.831  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.910   1.823  -3.858  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.529   0.927  -4.829  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.226   0.484  -4.743  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.817  -0.442  -5.729  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.358   0.923  -3.742  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.750   1.825  -2.805  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.146  -0.000  -3.675  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.017   0.596  -3.941  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.156  -0.818  -2.349  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.926  -0.285  -1.471  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.795   0.673  -0.678  0.00  0.00           O+0
HETATM   32  N   UNK     0       2.234  -0.879  -1.499  0.00  0.00           N+0
HETATM   33  C   UNK     0       3.344  -0.409  -0.679  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.225  -1.162   0.692  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.366  -0.693   1.535  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.319  -1.320   2.937  0.00  0.00           C+0
HETATM   37  N   UNK     0       3.180  -1.033   3.605  0.00  0.00           N+0
HETATM   38  C   UNK     0       2.298  -0.215   3.797  0.00  0.00           C+0
HETATM   39  N   UNK     0       2.245   1.075   3.130  0.00  0.00           N+0
HETATM   40  N   UNK     0       1.240  -0.530   4.724  0.00  0.00           N+0
HETATM   41  C   UNK     0       4.599  -0.862  -1.281  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.523  -1.814  -2.133  0.00  0.00           O+0
HETATM   43  N   UNK     0       5.898  -0.340  -1.005  0.00  0.00           N+0
HETATM   44  C   UNK     0       7.034  -0.939  -1.683  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.420  -0.071  -2.903  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.362   0.018  -3.786  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.200  -1.084  -0.793  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.204  -0.661   0.388  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.349  -1.711  -1.254  0.00  0.00           O+0
HETATM   50  N   UNK     0      -1.473  -0.799  -1.791  0.00  0.00           N+0
HETATM   51  C   UNK     0      -2.083  -1.203  -0.610  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.141  -2.011  -0.856  0.00  0.00           O+0
HETATM   53  H   UNK     0      -0.206  -4.573   3.312  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.638  -4.375   2.363  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.212  -1.933   2.832  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.778  -2.756   4.346  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.391  -1.282   3.624  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.129  -2.975   3.200  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.598  -3.022   1.081  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.785  -1.763   1.456  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.828  -1.378   1.011  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.152   0.944   1.140  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.919   0.570   1.478  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.415   1.566   3.952  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.419  -0.122   3.477  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.741   2.700   2.391  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.154   3.315   2.712  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.584   2.383   0.057  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.253   3.783  -3.135  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.943   4.356  -1.549  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.651   4.421   0.746  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.950   2.146  -3.942  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.204   0.592  -5.607  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.472  -0.720  -6.418  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.971   2.312  -2.088  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.240  -0.846  -4.427  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.520   1.005  -3.195  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.194  -1.826  -2.643  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.386  -1.671  -2.126  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.299   0.631  -0.393  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.321  -2.228   0.475  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.258  -0.875   1.161  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.314  -1.182   1.107  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.497   0.379   1.616  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.575  -2.403   2.789  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.253  -0.929   3.468  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.312   1.392   2.809  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.082   1.645   2.985  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.405  -1.177   5.480  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.328  -0.075   4.575  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.040   0.438  -0.362  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.699  -1.898  -2.125  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.305  -0.599  -3.328  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.750   0.920  -2.549  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.303   0.932  -4.161  0.00  0.00           H+0
HETATM   96  H   UNK     0       9.603  -2.630  -0.932  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.225  -0.403  -2.487  0.00  0.00           H+0
CONECT    1    2   53   54                                                  
CONECT    2    1    3   55   56                                             
CONECT    3    2    4    5   57                                             
CONECT    4    3   58                                                       
CONECT    5    3    6   59   60                                             
CONECT    6    5    7   51   61                                             
CONECT    7    6    8   62                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   63                                             
CONECT   11   10   64   65                                                  
CONECT   12   10   13   66   67                                             
CONECT   13   12   14   18                                                  
CONECT   14   13   15   68                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   69                                                  
CONECT   17   16   18   70                                                  
CONECT   18   17   19   13                                                  
CONECT   19   18   71                                                       
CONECT   20   15   21   26                                                  
CONECT   21   20   22   72                                                  
CONECT   22   21   23   73                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   74                                                       
CONECT   25   23   26   27                                                  
CONECT   26   25   20   75                                                  
CONECT   27   25   28   29   76                                             
CONECT   28   27   77                                                       
CONECT   29   27   30   50   78                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   79                                                  
CONECT   33   32   34   41   80                                             
CONECT   34   33   35   81   82                                             
CONECT   35   34   36   83   84                                             
CONECT   36   35   37   85   86                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   87   88                                                  
CONECT   40   38   89   90                                                  
CONECT   41   33   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   91                                                  
CONECT   44   43   45   47   92                                             
CONECT   45   44   46   93   94                                             
CONECT   46   45   95                                                       
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   96                                                       
CONECT   50   29   51   97                                                  
CONECT   51   50   52    6                                                  
CONECT   52   51                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   14                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   19                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   24                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   43                                                            
CONECT   92   44                                                            
CONECT   93   45                                                            
CONECT   94   45                                                            
CONECT   95   46                                                            
CONECT   96   49                                                            
CONECT   97   50                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  198    0
END

RDKit          3D

97 99  0  0  0  0  0  0  0  0999 V2000
   -0.6897   -3.9996    2.6159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -2.6979    3.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   -2.2114    3.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2136   -3.1338    3.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -2.0276    1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   -0.9991    0.8196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0066    0.2919    1.4023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    0.9147    2.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    1.4172    3.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    1.1529    2.2102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9213    0.7745    3.5191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762    2.6682    2.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022    3.0378    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    2.6935   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399    2.9296   -1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251    3.5248   -2.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0290    3.8948   -1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972    3.6372    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8026    3.9975    1.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473    2.2865   -2.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    1.8231   -3.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286    0.9268   -4.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    0.4837   -4.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166   -0.4419   -5.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.9234   -3.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    1.8250   -2.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -0.0004   -3.6753 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0171    0.5956   -3.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555   -0.8184   -2.3488 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9264   -0.2854   -1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950    0.6728   -0.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -0.8793   -1.4989 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -0.4094   -0.6790 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2246   -1.1616    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -0.6925    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194   -1.3199    2.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -1.0331    3.6053 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.2148    3.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    1.0754    3.1295 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -0.5304    4.7237 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -0.8622   -1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231   -1.8144   -2.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   -0.3402   -1.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340   -0.9391   -1.6831 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4200   -0.0713   -2.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3617    0.0180   -3.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -1.0844   -0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042   -0.6612    0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3486   -1.7112   -1.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -0.7989   -1.7911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -1.2026   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   -2.0111   -0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -4.5733    3.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383   -4.3754    2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -1.9332    2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -2.7563    4.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -1.2818    3.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -2.9747    3.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -3.0223    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -1.7629    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -1.3779    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.9439    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187    0.5695    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4149    1.5659    3.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4194   -0.1224    3.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407    2.7001    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    3.3146    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    2.3831    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529    3.7829   -3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9429    4.3557   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6506    4.4210    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    2.1462   -3.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    0.5922   -5.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -0.7195   -6.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    2.3118   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -0.8463   -4.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    1.0046   -3.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937   -1.8257   -2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -1.6714   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    0.6310   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206   -2.2277    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -0.8753    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139   -1.1815    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    0.3789    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -2.4034    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   -0.9285    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    1.3916    2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    1.6450    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -1.1774    5.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -0.0746    4.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402    0.4383   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990   -1.8975   -2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3045   -0.5986   -3.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500    0.9201   -2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032    0.9318   -4.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6032   -2.6296   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -0.4026   -2.4875 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 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
 37 38  2  3
 38 39  1  0
 38 40  1  0
 33 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  2  0
 47 49  1  0
 29 50  1  0
 50 51  1  0
 51 52  2  0
 51  6  1  0
 18 13  1  0
 26 20  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  1
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  6
  7 62  1  0
 10 63  1  6
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 14 68  1  0
 16 69  1  0
 17 70  1  0
 19 71  1  0
 21 72  1  0
 22 73  1  0
 24 74  1  0
 26 75  1  0
 27 76  1  6
 28 77  1  0
 29 78  1  6
 32 79  1  0
 33 80  1  1
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
 43 91  1  0
 44 92  1  6
 45 93  1  0
 45 94  1  0
 46 95  1  0
 49 96  1  0
 50 97  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[2-({[(7R,8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,7,10,13,17-pentahydroxy-9,12-diazatricyclo[14.3.1.1,]henicosa-1(20),2(21),3,5,9,12,16,18-octaen-8-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-3-hydroxypropanoate	Generator

Chemical Formula

C₃₂H₄₅N₉O₁₁

Average Mass

731.7640 Da

Monoisotopic Mass

731.32385 Da

IUPAC Name

(2S)-2-[(2S)-2-{[(7R,8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.1^{2,6}]henicosa-1(19),2,4,6(21),16(20),17-hexaen-8-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-3-hydroxypropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

NC[C@H](O)C[C@@H]1NC(=O)[C@@H](N)CC2=C(O)C=CC(=C2)C2=CC([C@@H](O)[C@H](NC1=O)C(=O)NC(CCCN=C(N)N)C(=O)N[C@@H](CO)C(O)=O)=C(O)C=C2

InChI Identifier

InChI=1S/C32H45N9O11/c33-12-17(43)11-21-29(49)41-25(30(50)38-20(2-1-7-37-32(35)36)28(48)40-22(13-42)31(51)52)26(46)18-9-15(4-6-24(18)45)14-3-5-23(44)16(8-14)10-19(34)27(47)39-21/h3-6,8-9,17,19-22,25-26,42-46H,1-2,7,10-13,33-34H2,(H,38,50)(H,39,47)(H,40,48)(H,41,49)(H,51,52)(H4,35,36,37)/t17-,19+,20?,21+,22+,25+,26-/m1/s1

InChI Key

KSORASLRRSMSMP-UKOLREMNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	8436546
Streptomyces griseorubiginosus	LOTUS Database	35616633
Streptomyces griseorubiginosus No.43708	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3	ALOGPS
logP	-7.2	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	10.53	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	371.29 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	181.88 m³·mol⁻¹	ChemAxon
Polarizability	73.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA005626

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439645

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584662

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ezaki M, Shigematsu N, Yamashita M, Komori T, Umehara K, Imanaka H: Biphenomycin C, a precursor of biphenomycin A in mixed culture. J Antibiot (Tokyo). 1993 Jan;46(1):135-40. doi: 10.7164/antibiotics.46.135. [PubMed:8436546 ]

Showing NP-Card for Biphenomycin C (NP0022929)

MOL for NP0022929 (Biphenomycin C)

3D MOL for NP0022929 (Biphenomycin C)

3D SDF for NP0022929 (Biphenomycin C)

3D-SDF for NP0022929 (Biphenomycin C)

PDB for NP0022929 (Biphenomycin C)

3D PDB for NP0022929 (Biphenomycin C)

SMILES for NP0022929 (Biphenomycin C)

INCHI for NP0022929 (Biphenomycin C)

Structure for NP0022929 (Biphenomycin C)

3D Structure for NP0022929 (Biphenomycin C)