NP-MRD: Showing NP-Card for Padanamide B (NP0010184)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-01-05 19:47:35 UTC

Updated at

2021-07-15 17:05:23 UTC

NP-MRD ID

NP0010184

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Padanamide B

Provided By

NPAtlas

Description

Padanamide B is found in Streptomyces sp. It was first documented in 2011 (PMID: 21749075). Based on a literature review very few articles have been published on (2S,3S,4S)-3-hydroxy-N-[(3S)-6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-3-yl]-4-({hydroxy[(3S)-2-[(2R,3R)-3-hydroxy-2-[(1-hydroxy-2-methoxyethylidene)amino]-4-methylpentanoyl]-1,2-diazinan-3-yl]methylidene}amino)-2-methyl-5-phenylpentanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121313D          

 92 94  0  0  0  0            999 V2000
   -7.0999    4.4579   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586    4.7112   -1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9421    3.9453   -0.3551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9487    2.5015   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6248    2.0778   -1.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    1.5551    0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885    0.1628   -0.2063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9222   -0.3862   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    0.4365   -0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -1.6890   -0.7330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   -2.5887   -0.9780 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3388   -3.4115   -2.1264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3792   -2.7153   -3.0625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0759   -2.3114   -2.4013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3386   -2.2760   -0.9184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2499   -1.7723   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -1.1376    0.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -2.0115   -0.5460 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -1.5485    0.1954 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3207   -2.5763    0.3563 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8442   -3.7814    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -4.8320    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -5.9848    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -6.1162    2.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -5.0716    3.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -3.9314    2.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -0.2883   -0.4984 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7317    0.6749   -0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    0.2223   -0.0188 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9554    0.5254    1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    1.4780   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    1.8996   -1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500    2.1947   -0.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    3.4243   -1.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9748    4.5960   -0.1684 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1174    5.8534   -1.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3361    5.7728   -1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746    6.8300   -2.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9242    4.4928   -2.0548 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1579    3.3229   -1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6041    2.2326   -2.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179   -0.5826    0.7713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4043    0.0187    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847   -0.6254    2.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7502   -1.4878    2.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977    0.6905    2.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4221    3.4440   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5490    4.7655   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6082    5.1243   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674    4.2074    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    4.3353   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    1.9345    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113    0.0667   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752   -3.2482   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -4.4178   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714   -3.5697   -2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -3.5048   -3.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -1.9140   -3.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   -1.2635   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -3.0049   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -3.3808   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -2.5282   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -1.2087    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135   -2.8425   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -2.1931    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -4.7476   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -6.8031    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -7.0151    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -5.1784    4.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -3.1289    3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -0.5943   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    1.3619    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -0.4722   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    1.6001    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049   -0.1430    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    0.4360    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182    1.8746    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    3.6505   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8630    4.4511    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827    4.7316    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993    6.7082   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998    5.9777   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    4.4522   -2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3360   -1.6369    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7629   -0.1735   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799   -1.0681    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7267   -1.0897    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671   -2.5159    2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671   -1.4211    3.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680    1.4485    2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0663    0.4813    3.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541    1.0622    3.1046 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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 19 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
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 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  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
  7 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 15 10  1  0  0  0  0
 26 21  1  0  0  0  0
 40 34  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  6  0  0  0
 11 54  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
 15 61  1  1  0  0  0
 18 62  1  0  0  0  0
 19 63  1  1  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  6  0  0  0
 28 72  1  0  0  0  0
 29 73  1  1  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  6  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 39 83  1  0  0  0  0
 42 84  1  6  0  0  0
 43 85  1  0  0  0  0
 44 86  1  6  0  0  0
 45 87  1  0  0  0  0
 45 88  1  0  0  0  0
 45 89  1  0  0  0  0
 46 90  1  0  0  0  0
 46 91  1  0  0  0  0
 46 92  1  0  0  0  0
M  END

     RDKit          3D

 92 94  0  0  0  0  0  0  0  0999 V2000
   -7.0999    4.4579   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586    4.7112   -1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9421    3.9453   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    2.5015   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6248    2.0778   -1.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    1.5551    0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885    0.1628   -0.2063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9222   -0.3862   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    0.4365   -0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -1.6890   -0.7330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   -2.5887   -0.9780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -3.4115   -2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -2.7153   -3.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -2.3114   -2.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -2.2760   -0.9184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2499   -1.7723   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -1.1376    0.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -2.0115   -0.5460 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -1.5485    0.1954 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3207   -2.5763    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -3.7814    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -4.8320    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -5.9848    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -6.1162    2.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -5.0716    3.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -3.9314    2.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -0.2883   -0.4984 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7317    0.6749   -0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    0.2223   -0.0188 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9554    0.5254    1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    1.4780   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    1.8996   -1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500    2.1947   -0.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    3.4243   -1.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9748    4.5960   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174    5.8534   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3361    5.7728   -1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746    6.8300   -2.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9242    4.4928   -2.0548 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1579    3.3229   -1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6041    2.2326   -2.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179   -0.5826    0.7713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4043    0.0187    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847   -0.6254    2.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7502   -1.4878    2.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977    0.6905    2.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4221    3.4440   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5490    4.7655   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6082    5.1243   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674    4.2074    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    4.3353   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    1.9345    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113    0.0667   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752   -3.2482   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -4.4178   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714   -3.5697   -2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -3.5048   -3.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -1.9140   -3.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   -1.2635   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -3.0049   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -3.3808   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -2.5282   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -1.2087    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135   -2.8425   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -2.1931    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -4.7476   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -6.8031    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -7.0151    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -5.1784    4.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -3.1289    3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -0.5943   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    1.3619    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -0.4722   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    1.6001    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049   -0.1430    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    0.4360    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182    1.8746    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    3.6505   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8630    4.4511    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827    4.7316    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993    6.7082   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998    5.9777   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    4.4522   -2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3360   -1.6369    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7629   -0.1735   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799   -1.0681    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7267   -1.0897    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671   -2.5159    2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671   -1.4211    3.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680    1.4485    2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0663    0.4813    3.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541    1.0622    3.1046 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
  7 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 15 10  1  0
 26 21  1  0
 40 34  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  6 52  1  0
  7 53  1  6
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  1
 18 62  1  0
 19 63  1  1
 20 64  1  0
 20 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  6
 28 72  1  0
 29 73  1  1
 30 74  1  0
 30 75  1  0
 30 76  1  0
 33 77  1  0
 34 78  1  6
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 39 83  1  0
 42 84  1  6
 43 85  1  0
 44 86  1  6
 45 87  1  0
 45 88  1  0
 45 89  1  0
 46 90  1  0
 46 91  1  0
 46 92  1  0
M  END


  Mrv1652307012121313D          

 92 94  0  0  0  0            999 V2000
   -7.0999    4.4579   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586    4.7112   -1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9421    3.9453   -0.3551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9487    2.5015   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6248    2.0778   -1.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    1.5551    0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885    0.1628   -0.2063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9222   -0.3862   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    0.4365   -0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -1.6890   -0.7330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   -2.5887   -0.9780 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3388   -3.4115   -2.1264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3792   -2.7153   -3.0625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0759   -2.3114   -2.4013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3386   -2.2760   -0.9184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2499   -1.7723   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -1.1376    0.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -2.0115   -0.5460 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -1.5485    0.1954 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3207   -2.5763    0.3563 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8442   -3.7814    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -4.8320    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -5.9848    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -6.1162    2.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -5.0716    3.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -3.9314    2.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -0.2883   -0.4984 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7317    0.6749   -0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    0.2223   -0.0188 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9554    0.5254    1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    1.4780   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    1.8996   -1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500    2.1947   -0.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    3.4243   -1.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9748    4.5960   -0.1684 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1174    5.8534   -1.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3361    5.7728   -1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746    6.8300   -2.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9242    4.4928   -2.0548 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1579    3.3229   -1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6041    2.2326   -2.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179   -0.5826    0.7713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4043    0.0187    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847   -0.6254    2.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7502   -1.4878    2.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977    0.6905    2.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4221    3.4440   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5490    4.7655   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6082    5.1243   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674    4.2074    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    4.3353   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    1.9345    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113    0.0667   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752   -3.2482   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -4.4178   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714   -3.5697   -2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -3.5048   -3.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -1.9140   -3.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   -1.2635   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -3.0049   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -3.3808   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -2.5282   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -1.2087    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135   -2.8425   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -2.1931    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -4.7476   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -6.8031    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -7.0151    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -5.1784    4.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -3.1289    3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -0.5943   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    1.3619    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -0.4722   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    1.6001    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049   -0.1430    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    0.4360    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182    1.8746    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    3.6505   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8630    4.4511    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827    4.7316    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993    6.7082   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998    5.9777   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    4.4522   -2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3360   -1.6369    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7629   -0.1735   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799   -1.0681    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7267   -1.0897    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671   -2.5159    2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671   -1.4211    3.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680    1.4485    2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0663    0.4813    3.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541    1.0622    3.1046 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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 19 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
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 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  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
  7 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 15 10  1  0  0  0  0
 26 21  1  0  0  0  0
 40 34  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  6  0  0  0
 11 54  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
 15 61  1  1  0  0  0
 18 62  1  0  0  0  0
 19 63  1  1  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  6  0  0  0
 28 72  1  0  0  0  0
 29 73  1  1  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  6  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 39 83  1  0  0  0  0
 42 84  1  6  0  0  0
 43 85  1  0  0  0  0
 44 86  1  6  0  0  0
 45 87  1  0  0  0  0
 45 88  1  0  0  0  0
 45 89  1  0  0  0  0
 46 90  1  0  0  0  0
 46 91  1  0  0  0  0
 46 92  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010184

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])([C@@]([H])(N([H])C(=O)C([H])([H])OC([H])([H])[H])C(=O)N1N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H46N6O9/c1-17(2)26(40)25(35-24(39)16-46-4)31(45)37-22(11-8-14-32-37)30(44)34-21(15-19-9-6-5-7-10-19)27(41)18(3)28(42)33-20-12-13-23(38)36-29(20)43/h5-7,9-10,17-18,20-22,25-27,32,40-41H,8,11-16H2,1-4H3,(H,33,42)(H,34,44)(H,35,39)(H,36,38,43)/t18-,20-,21-,22-,25+,26+,27-/m0/s1

> <INCHI_KEY>
HVEJTNNFGWKHNS-GYNFZRGZSA-N

> <FORMULA>
C31H46N6O9

> <MOLECULAR_WEIGHT>
646.742

> <EXACT_MASS>
646.332627085

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
67.79376836353286

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S)-N-[(3S)-2,6-dioxopiperidin-3-yl]-3-hydroxy-4-{[(3S)-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-1,2-diazinan-3-yl]formamido}-2-methyl-5-phenylpentanamide

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-1.6045311580000001

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.98144735886906

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.390062178065833

> <JCHEM_PKA_STRONGEST_BASIC>
3.856546767752586

> <JCHEM_POLAR_SURFACE_AREA>
215.5

> <JCHEM_REFRACTIVITY>
174.16390000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S)-N-[(3S)-2,6-dioxopiperidin-3-yl]-3-hydroxy-4-{[(3S)-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-1,2-diazinan-3-yl]formamido}-2-methyl-5-phenylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 94  0  0  0  0  0  0  0  0999 V2000
   -7.0999    4.4579   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586    4.7112   -1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9421    3.9453   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    2.5015   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6248    2.0778   -1.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    1.5551    0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885    0.1628   -0.2063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9222   -0.3862   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    0.4365   -0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -1.6890   -0.7330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   -2.5887   -0.9780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -3.4115   -2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -2.7153   -3.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -2.3114   -2.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -2.2760   -0.9184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2499   -1.7723   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -1.1376    0.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -2.0115   -0.5460 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -1.5485    0.1954 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3207   -2.5763    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -3.7814    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -4.8320    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -5.9848    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -6.1162    2.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -5.0716    3.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -3.9314    2.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -0.2883   -0.4984 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7317    0.6749   -0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    0.2223   -0.0188 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9554    0.5254    1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    1.4780   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    1.8996   -1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500    2.1947   -0.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    3.4243   -1.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9748    4.5960   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174    5.8534   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3361    5.7728   -1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746    6.8300   -2.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9242    4.4928   -2.0548 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1579    3.3229   -1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6041    2.2326   -2.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179   -0.5826    0.7713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4043    0.0187    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847   -0.6254    2.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7502   -1.4878    2.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977    0.6905    2.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4221    3.4440   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5490    4.7655   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6082    5.1243   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674    4.2074    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    4.3353   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    1.9345    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113    0.0667   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752   -3.2482   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -4.4178   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714   -3.5697   -2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -3.5048   -3.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -1.9140   -3.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   -1.2635   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -3.0049   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -3.3808   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -2.5282   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -1.2087    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135   -2.8425   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -2.1931    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -4.7476   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -6.8031    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -7.0151    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -5.1784    4.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -3.1289    3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -0.5943   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    1.3619    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -0.4722   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    1.6001    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049   -0.1430    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    0.4360    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182    1.8746    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    3.6505   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8630    4.4511    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827    4.7316    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993    6.7082   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998    5.9777   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    4.4522   -2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3360   -1.6369    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7629   -0.1735   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799   -1.0681    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7267   -1.0897    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671   -2.5159    2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671   -1.4211    3.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680    1.4485    2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0663    0.4813    3.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541    1.0622    3.1046 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
  7 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 15 10  1  0
 26 21  1  0
 40 34  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  6 52  1  0
  7 53  1  6
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  1
 18 62  1  0
 19 63  1  1
 20 64  1  0
 20 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  6
 28 72  1  0
 29 73  1  1
 30 74  1  0
 30 75  1  0
 30 76  1  0
 33 77  1  0
 34 78  1  6
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 39 83  1  0
 42 84  1  6
 43 85  1  0
 44 86  1  6
 45 87  1  0
 45 88  1  0
 45 89  1  0
 46 90  1  0
 46 91  1  0
 46 92  1  0
M  END

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      -7.100   4.458  -1.070  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.759   4.711  -1.151  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.942   3.945  -0.355  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.949   2.502  -0.632  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.625   2.078  -1.602  0.00  0.00           O+0
HETATM    6  N   UNK     0      -4.230   1.555   0.139  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.289   0.163  -0.206  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.922  -0.386  -0.378  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.974   0.437  -0.175  0.00  0.00           O+0
HETATM   10  N   UNK     0      -2.626  -1.689  -0.733  0.00  0.00           N+0
HETATM   11  N   UNK     0      -3.707  -2.589  -0.978  0.00  0.00           N+0
HETATM   12  C   UNK     0      -3.339  -3.412  -2.126  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.379  -2.715  -3.063  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.076  -2.311  -2.401  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.339  -2.276  -0.918  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.250  -1.772  -0.095  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.350  -1.138   0.983  0.00  0.00           O+0
HETATM   18  N   UNK     0       1.094  -2.011  -0.546  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.256  -1.549   0.195  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.321  -2.576   0.356  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.844  -3.781   1.077  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.299  -4.832   0.371  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.833  -5.985   0.989  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.903  -6.116   2.363  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.446  -5.072   3.079  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.905  -3.931   2.449  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.736  -0.288  -0.498  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.732   0.675  -0.475  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.053   0.222  -0.019  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.955   0.525   1.461  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.383   1.478  -0.734  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.616   1.900  -1.624  0.00  0.00           O+0
HETATM   33  N   UNK     0       5.550   2.195  -0.419  0.00  0.00           N+0
HETATM   34  C   UNK     0       5.880   3.424  -1.113  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.975   4.596  -0.168  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.117   5.853  -1.008  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.336   5.773  -1.869  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.775   6.830  -2.379  0.00  0.00           O+0
HETATM   39  N   UNK     0       7.924   4.493  -2.055  0.00  0.00           N+0
HETATM   40  C   UNK     0       7.158   3.323  -1.852  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.604   2.233  -2.316  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.118  -0.583   0.771  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.404   0.019   0.738  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.685  -0.625   2.185  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.750  -1.488   2.906  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.698   0.691   2.917  0.00  0.00           C+0
HETATM   47  H   UNK     0      -7.422   3.444  -1.333  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.549   4.766  -0.097  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.608   5.124  -1.827  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.167   4.207   0.700  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.897   4.335  -0.528  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.673   1.935   0.928  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.811   0.067  -1.194  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.675  -3.248  -0.150  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.978  -4.418  -1.833  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.271  -3.570  -2.709  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.108  -3.505  -3.828  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.855  -1.914  -3.629  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.790  -1.264  -2.689  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.251  -3.005  -2.655  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.434  -3.381  -0.632  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.302  -2.528  -1.425  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.931  -1.209   1.216  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.713  -2.842  -0.664  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.202  -2.193   0.906  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.235  -4.748  -0.704  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.405  -6.803   0.416  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.540  -7.015   2.861  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.500  -5.178   4.154  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.327  -3.129   3.044  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.845  -0.594  -1.586  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.985   1.362   0.214  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.893  -0.472  -0.235  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.240   1.600   1.649  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.605  -0.143   2.066  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.931   0.436   1.868  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.218   1.875   0.321  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.084   3.651  -1.881  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.863   4.451   0.477  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.083   4.732   0.468  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.199   6.708  -0.297  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.200   5.978  -1.594  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.930   4.452  -2.342  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.336  -1.637   0.441  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.763  -0.174  -0.162  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.680  -1.068   2.344  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.727  -1.090   2.575  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.667  -2.516   2.490  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.667  -1.421   3.990  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.368   1.448   2.494  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.066   0.481   3.971  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.654   1.062   3.105  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   50   51                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   52                                                  
CONECT    7    6    8   42   53                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12   54                                                  
CONECT   12   11   13   55   56                                             
CONECT   13   12   14   57   58                                             
CONECT   14   13   15   59   60                                             
CONECT   15   14   16   10   61                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   62                                                  
CONECT   19   18   20   27   63                                             
CONECT   20   19   21   64   65                                             
CONECT   21   20   22   26                                                  
CONECT   22   21   23   66                                                  
CONECT   23   22   24   67                                                  
CONECT   24   23   25   68                                                  
CONECT   25   24   26   69                                                  
CONECT   26   25   21   70                                                  
CONECT   27   19   28   29   71                                             
CONECT   28   27   72                                                       
CONECT   29   27   30   31   73                                             
CONECT   30   29   74   75   76                                             
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   77                                                  
CONECT   34   33   35   40   78                                             
CONECT   35   34   36   79   80                                             
CONECT   36   35   37   81   82                                             
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   83                                                  
CONECT   40   39   41   34                                                  
CONECT   41   40                                                            
CONECT   42    7   43   44   84                                             
CONECT   43   42   85                                                       
CONECT   44   42   45   46   86                                             
CONECT   45   44   87   88   89                                             
CONECT   46   44   90   91   92                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   39                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
CONECT   88   45                                                            
CONECT   89   45                                                            
CONECT   90   46                                                            
CONECT   91   46                                                            
CONECT   92   46                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  188    0
END

RDKit          3D

92 94  0  0  0  0  0  0  0  0999 V2000
   -7.0999    4.4579   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586    4.7112   -1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9421    3.9453   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    2.5015   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6248    2.0778   -1.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    1.5551    0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885    0.1628   -0.2063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9222   -0.3862   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    0.4365   -0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -1.6890   -0.7330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   -2.5887   -0.9780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -3.4115   -2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -2.7153   -3.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -2.3114   -2.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -2.2760   -0.9184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2499   -1.7723   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -1.1376    0.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -2.0115   -0.5460 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -1.5485    0.1954 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3207   -2.5763    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -3.7814    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -4.8320    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -5.9848    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -6.1162    2.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -5.0716    3.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -3.9314    2.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -0.2883   -0.4984 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7317    0.6749   -0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    0.2223   -0.0188 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9554    0.5254    1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    1.4780   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    1.8996   -1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500    2.1947   -0.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    3.4243   -1.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9748    4.5960   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174    5.8534   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3361    5.7728   -1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746    6.8300   -2.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9242    4.4928   -2.0548 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1579    3.3229   -1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6041    2.2326   -2.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179   -0.5826    0.7713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4043    0.0187    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847   -0.6254    2.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7502   -1.4878    2.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977    0.6905    2.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4221    3.4440   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5490    4.7655   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6082    5.1243   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674    4.2074    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    4.3353   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    1.9345    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113    0.0667   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752   -3.2482   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -4.4178   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714   -3.5697   -2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -3.5048   -3.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -1.9140   -3.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   -1.2635   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -3.0049   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -3.3808   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -2.5282   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -1.2087    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135   -2.8425   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -2.1931    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -4.7476   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -6.8031    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -7.0151    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -5.1784    4.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -3.1289    3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -0.5943   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    1.3619    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -0.4722   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    1.6001    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049   -0.1430    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    0.4360    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182    1.8746    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    3.6505   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8630    4.4511    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827    4.7316    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993    6.7082   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998    5.9777   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    4.4522   -2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3360   -1.6369    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7629   -0.1735   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799   -1.0681    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7267   -1.0897    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671   -2.5159    2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671   -1.4211    3.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680    1.4485    2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0663    0.4813    3.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541    1.0622    3.1046 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
  7 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 15 10  1  0
 26 21  1  0
 40 34  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  6 52  1  0
  7 53  1  6
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  1
 18 62  1  0
 19 63  1  1
 20 64  1  0
 20 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  6
 28 72  1  0
 29 73  1  1
 30 74  1  0
 30 75  1  0
 30 76  1  0
 33 77  1  0
 34 78  1  6
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 39 83  1  0
 42 84  1  6
 43 85  1  0
 44 86  1  6
 45 87  1  0
 45 88  1  0
 45 89  1  0
 46 90  1  0
 46 91  1  0
 46 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S,4S)-3-Hydroxy-N-[(3S)-6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-3-yl]-4-({hydroxy[(3S)-2-[(2R,3R)-3-hydroxy-2-[(1-hydroxy-2-methoxyethylidene)amino]-4-methylpentanoyl]-1,2-diazinan-3-yl]methylidene}amino)-2-methyl-5-phenylpentanimidate	Generator

Chemical Formula

C₃₁H₄₆N₆O₉

Average Mass

646.7420 Da

Monoisotopic Mass

646.33263 Da

IUPAC Name

(2S,3S,4S)-N-[(3S)-2,6-dioxopiperidin-3-yl]-3-hydroxy-4-{[(3S)-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-1,2-diazinan-3-yl]formamido}-2-methyl-5-phenylpentanamide

Traditional Name

(2S,3S,4S)-N-[(3S)-2,6-dioxopiperidin-3-yl]-3-hydroxy-4-{[(3S)-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-1,2-diazinan-3-yl]formamido}-2-methyl-5-phenylpentanamide

CAS Registry Number

Not Available

SMILES

COCC(=O)N[C@H]([C@H](O)C(C)C)C(=O)N1NCCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)[C@H](C)C(=O)N[C@H]1CCC(=O)NC1=O

InChI Identifier

InChI=1S/C31H46N6O9/c1-17(2)26(40)25(35-24(39)16-46-4)31(45)37-22(11-8-14-32-37)30(44)34-21(15-19-9-6-5-7-10-19)27(41)18(3)28(42)33-20-12-13-23(38)36-29(20)43/h5-7,9-10,17-18,20-22,25-27,32,40-41H,8,11-16H2,1-4H3,(H,33,42)(H,34,44)(H,35,39)(H,36,38,43)/t18-,20-,21-,22-,25+,26+,27-/m0/s1

InChI Key

HVEJTNNFGWKHNS-GYNFZRGZSA-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 sp.	NPAtlas	21749075

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	-0.22	ALOGPS
logP	-1.6	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	3.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	215.5 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	174.16 m³·mol⁻¹	ChemAxon
Polarizability	67.79 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

NPA020068

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28185040

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53483404

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Williams DE, Dalisay DS, Patrick BO, Matainaho T, Andrusiak K, Deshpande R, Myers CL, Piotrowski JS, Boone C, Yoshida M, Andersen RJ: Padanamides A and B, highly modified linear tetrapeptides produced in culture by a Streptomyces sp. isolated from a marine sediment. Org Lett. 2011 Aug 5;13(15):3936-9. doi: 10.1021/ol2014494. Epub 2011 Jul 12. [PubMed:21749075 ]

Showing NP-Card for Padanamide B (NP0010184)

MOL for NP0010184 (Padanamide B)

3D MOL for NP0010184 (Padanamide B)

3D SDF for NP0010184 (Padanamide B)

3D-SDF for NP0010184 (Padanamide B)

PDB for NP0010184 (Padanamide B)

3D PDB for NP0010184 (Padanamide B)

SMILES for NP0010184 (Padanamide B)

INCHI for NP0010184 (Padanamide B)

Structure for NP0010184 (Padanamide B)

3D Structure for NP0010184 (Padanamide B)