NP-MRD: Showing NP-Card for COB1 (NP0022469)

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Record Information

Version

2.0

Created at

2021-01-06 07:38:47 UTC

Updated at

2021-07-15 17:39:08 UTC

NP-MRD ID

NP0022469

Secondary Accession Numbers

None

Natural Product Identification

Common Name

COB1

Provided By

NPAtlas

Description

COB1 is found in Enterococcus faecalis. COB1 was first documented in 1995 (PMID: 7772836). Based on a literature review very few articles have been published on (2S)-2-[(2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxyethylidene)amino]propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108083D          

116115  0  0  0  0            999 V2000
   -0.7532   -3.2131   -5.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -2.1998   -4.4580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2314   -1.3703   -4.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -3.0592   -3.2663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5469   -2.5028   -1.9649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7777   -1.7343   -1.8711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266   -1.9683   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071   -2.8457    0.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766   -1.2268   -0.5204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4211   -1.5576    0.7648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7327   -1.6688    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7109   -1.4928    0.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0115   -2.0084    2.6641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3543   -3.4360    2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0127   -1.0596    3.1703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5472    0.1992    3.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647    0.3712    3.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2921    1.3077    4.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7119    2.6021    3.9600 N   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7571    1.3289    3.7835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8766    1.4374    2.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4692    2.5057    4.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434    0.2907   -0.4803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8444    1.0043   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526    0.5466    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -1.7729   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -0.7225   -0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -2.1401   -1.2127 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -1.3032   -0.4146 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8223   -0.6482   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -1.0307   -2.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    0.3569   -0.8106 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    1.0255   -1.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4023    2.4627   -1.5319 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1298    3.4924   -2.2802 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5997    4.9019   -1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    3.4353   -3.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9487    0.4944   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698   -0.7768   -0.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1461    1.1363   -0.8866 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2148    0.3353   -0.2598 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4526    1.1008   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5797    2.2741   -0.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5198    0.5195    0.6251 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7315    1.2972    0.8210 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3437    2.3444    1.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8300    0.4695    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9456   -0.7219    0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7872    1.0900    2.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -2.1549    0.6422 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2220   -3.3148    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -1.3836    1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130   -3.4944   -5.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -4.1191   -5.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -2.7320   -6.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -1.5505   -4.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -1.8032   -4.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836   -0.3306   -4.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -1.2518   -6.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -3.7836   -3.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -3.8054   -3.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714   -3.4014   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -1.0211   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5793   -1.3261   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663   -1.7518    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0713   -1.7759    3.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8326   -3.9534    3.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1813   -3.9785    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4718   -3.5000    2.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0066   -1.3175    3.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3611    1.2100    5.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3502    3.0633    4.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1945    3.1914    3.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2015    0.4064    4.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3284    2.4172    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4585    0.5932    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8567    1.3430    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7621    3.3237    4.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9405    2.1777    5.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2756    2.8865    3.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264    0.5746   -1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1895    0.7492    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6050    0.5534   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7575    2.1035   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780    1.0872    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926    1.2052    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905   -0.4081    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219   -2.9643   -1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189   -0.5015    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603    0.7473    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    0.5824   -2.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    2.6308   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    2.6725   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988    3.4995   -2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981    5.6311   -2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    4.7931   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946    5.1977   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6309    4.1735   -4.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    2.4571   -4.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998    3.8220   -4.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930    2.1011   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3338   -0.6227   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8291    0.0710    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4426   -0.4397    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8914    1.9006   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1748    2.5623    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4496    1.9586    2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9478    3.2167    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5483    0.9680    3.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.6289    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.9577   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -3.7925    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -4.0404   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743   -1.9632    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -0.4359    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652   -1.2363    1.2479 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 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
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 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
 50 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  2 56  1  1  0  0  0
  3 57  1  0  0  0  0
  3 58  1  0  0  0  0
  3 59  1  0  0  0  0
  4 60  1  0  0  0  0
  4 61  1  0  0  0  0
  5 62  1  1  0  0  0
  6 63  1  0  0  0  0
  9 64  1  6  0  0  0
 10 65  1  0  0  0  0
 13 66  1  1  0  0  0
 14 67  1  0  0  0  0
 14 68  1  0  0  0  0
 14 69  1  0  0  0  0
 15 70  1  0  0  0  0
 18 71  1  1  0  0  0
 19 72  1  0  0  0  0
 19 73  1  0  0  0  0
 20 74  1  1  0  0  0
 21 75  1  0  0  0  0
 21 76  1  0  0  0  0
 21 77  1  0  0  0  0
 22 78  1  0  0  0  0
 22 79  1  0  0  0  0
 22 80  1  0  0  0  0
 23 81  1  6  0  0  0
 24 82  1  0  0  0  0
 24 83  1  0  0  0  0
 24 84  1  0  0  0  0
 25 85  1  0  0  0  0
 25 86  1  0  0  0  0
 25 87  1  0  0  0  0
 28 88  1  0  0  0  0
 29 89  1  1  0  0  0
 32 90  1  0  0  0  0
 33 91  1  6  0  0  0
 34 92  1  0  0  0  0
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 35 94  1  6  0  0  0
 36 95  1  0  0  0  0
 36 96  1  0  0  0  0
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 37 98  1  0  0  0  0
 37 99  1  0  0  0  0
 37100  1  0  0  0  0
 40101  1  0  0  0  0
 41102  1  0  0  0  0
 41103  1  0  0  0  0
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 46107  1  0  0  0  0
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 49109  1  0  0  0  0
 50110  1  1  0  0  0
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 51112  1  0  0  0  0
 51113  1  0  0  0  0
 52114  1  0  0  0  0
 52115  1  0  0  0  0
 52116  1  0  0  0  0
M  END

     RDKit          3D

116115  0  0  0  0  0  0  0  0999 V2000
   -0.7532   -3.2131   -5.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -2.1998   -4.4580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2314   -1.3703   -4.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -3.0592   -3.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -2.5028   -1.9649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7777   -1.7343   -1.8711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266   -1.9683   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071   -2.8457    0.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766   -1.2268   -0.5204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4211   -1.5576    0.7648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7327   -1.6688    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7109   -1.4928    0.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0115   -2.0084    2.6641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3543   -3.4360    2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0127   -1.0596    3.1703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5472    0.1992    3.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647    0.3712    3.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2921    1.3077    4.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7119    2.6021    3.9600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7571    1.3289    3.7835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8766    1.4374    2.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4692    2.5057    4.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434    0.2907   -0.4803 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108083D          

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  -10.2015    0.4064    4.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5424    0.5824   -2.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4426   -0.4397    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8914    1.9006   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4496    1.9586    2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9478    3.2167    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5483    0.9680    3.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.6289    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.9577   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -3.7925    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -4.0404   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743   -1.9632    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -0.4359    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652   -1.2363    1.2479 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 23  1  0  0  0  0
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  1 55  1  0  0  0  0
  2 56  1  1  0  0  0
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  9 64  1  6  0  0  0
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 52114  1  0  0  0  0
 52115  1  0  0  0  0
 52116  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022469

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H64N8O9/c1-16(2)13-23(30(46)37-15-25(44)38-22(12)35(51)52)40-34(50)28(20(9)10)43-31(47)24(14-17(3)4)41-33(49)27(19(7)8)42-29(45)21(11)39-32(48)26(36)18(5)6/h16-24,26-28H,13-15,36H2,1-12H3,(H,37,46)(H,38,44)(H,39,48)(H,40,50)(H,41,49)(H,42,45)(H,43,47)(H,51,52)/t21-,22-,23-,24-,26-,27-,28-/m0/s1

> <INCHI_KEY>
CJVFIJXEPCVCTK-LWMBYGOMSA-N

> <FORMULA>
C35H64N8O9

> <MOLECULAR_WEIGHT>
740.944

> <EXACT_MASS>
740.479625673

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
82.02924730123836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]propanamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylbutanamido]-4-methylpentanamido]acetamido}propanoic acid

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-1.9972079918627277

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.814408725813728

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.356846158920371

> <JCHEM_PKA_STRONGEST_BASIC>
8.213420190832624

> <JCHEM_POLAR_SURFACE_AREA>
267.02

> <JCHEM_REFRACTIVITY>
191.41920000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]propanamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylbutanamido]-4-methylpentanamido]acetamido}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

116115  0  0  0  0  0  0  0  0999 V2000
   -0.7532   -3.2131   -5.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -2.1998   -4.4580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2314   -1.3703   -4.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -3.0592   -3.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -2.5028   -1.9649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7777   -1.7343   -1.8711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266   -1.9683   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071   -2.8457    0.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766   -1.2268   -0.5204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4211   -1.5576    0.7648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7327   -1.6688    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7109   -1.4928    0.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0115   -2.0084    2.6641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3543   -3.4360    2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0127   -1.0596    3.1703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5472    0.1992    3.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647    0.3712    3.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2921    1.3077    4.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7119    2.6021    3.9600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7571    1.3289    3.7835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8766    1.4374    2.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4692    2.5057    4.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434    0.2907   -0.4803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8444    1.0043   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526    0.5466    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -1.7729   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -0.7225   -0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -2.1401   -1.2127 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -1.3032   -0.4146 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8223   -0.6482   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -1.0307   -2.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    0.3569   -0.8106 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    1.0255   -1.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4023    2.4627   -1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1298    3.4924   -2.2802 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5997    4.9019   -1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    3.4353   -3.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9487    0.4944   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698   -0.7768   -0.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1461    1.1363   -0.8866 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2148    0.3353   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4526    1.1008   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5797    2.2741   -0.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5198    0.5195    0.6251 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7315    1.2972    0.8210 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3437    2.3444    1.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8300    0.4695    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9456   -0.7219    0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7872    1.0900    2.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -2.1549    0.6422 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2220   -3.3148    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -1.3836    1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130   -3.4944   -5.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -4.1191   -5.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -2.7320   -6.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -1.5505   -4.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -1.8032   -4.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836   -0.3306   -4.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -1.2518   -6.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -3.7836   -3.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -3.8054   -3.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714   -3.4014   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -1.0211   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5793   -1.3261   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663   -1.7518    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0713   -1.7759    3.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8326   -3.9534    3.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1813   -3.9785    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4718   -3.5000    2.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0066   -1.3175    3.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3611    1.2100    5.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3502    3.0633    4.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1945    3.1914    3.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2015    0.4064    4.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3284    2.4172    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4585    0.5932    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8567    1.3430    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7621    3.3237    4.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9405    2.1777    5.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2756    2.8865    3.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264    0.5746   -1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1895    0.7492    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6050    0.5534   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7575    2.1035   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780    1.0872    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926    1.2052    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905   -0.4081    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219   -2.9643   -1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189   -0.5015    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603    0.7473    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    0.5824   -2.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    2.6308   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    2.6725   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988    3.4995   -2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981    5.6311   -2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    4.7931   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946    5.1977   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6309    4.1735   -4.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    2.4571   -4.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998    3.8220   -4.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930    2.1011   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3338   -0.6227   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8291    0.0710    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4426   -0.4397    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8914    1.9006   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1748    2.5623    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4496    1.9586    2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9478    3.2167    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5483    0.9680    3.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.6289    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.9577   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -3.7925    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -4.0404   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743   -1.9632    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -0.4359    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652   -1.2363    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
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 16 18  1  0
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  9 23  1  0
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 33 38  1  0
 38 39  2  0
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 47 48  2  0
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  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  1
  3 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  1
  6 63  1  0
  9 64  1  6
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 13 66  1  1
 14 67  1  0
 14 68  1  0
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 15 70  1  0
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 36 97  1  0
 37 98  1  0
 37 99  1  0
 37100  1  0
 40101  1  0
 41102  1  0
 41103  1  0
 44104  1  0
 45105  1  6
 46106  1  0
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 46108  1  0
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 50110  1  1
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 51112  1  0
 51113  1  0
 52114  1  0
 52115  1  0
 52116  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  C   UNK     0      -0.753  -3.213  -5.611  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.071  -2.200  -4.458  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.231  -1.370  -4.898  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.262  -3.059  -3.266  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.547  -2.503  -1.965  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.778  -1.734  -1.871  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.627  -1.968  -0.764  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.307  -2.846   0.080  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.877  -1.227  -0.520  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.421  -1.558   0.765  0.00  0.00           N+0
HETATM   11  C   UNK     0      -6.733  -1.669   1.204  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.711  -1.493   0.476  0.00  0.00           O+0
HETATM   13  C   UNK     0      -7.011  -2.008   2.664  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.354  -3.436   2.812  0.00  0.00           C+0
HETATM   15  N   UNK     0      -8.013  -1.060   3.170  0.00  0.00           N+0
HETATM   16  C   UNK     0      -7.547   0.199   3.641  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.265   0.371   3.547  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.292   1.308   4.197  0.00  0.00           C+0
HETATM   19  N   UNK     0      -7.712   2.602   3.960  0.00  0.00           N+0
HETATM   20  C   UNK     0      -9.757   1.329   3.784  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.877   1.437   2.287  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.469   2.506   4.406  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.543   0.291  -0.480  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.844   1.004  -0.245  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.553   0.547   0.643  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.470  -1.773  -1.254  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.816  -0.723  -0.622  0.00  0.00           O+0
HETATM   28  N   UNK     0       0.879  -2.140  -1.213  0.00  0.00           N+0
HETATM   29  C   UNK     0       1.817  -1.303  -0.415  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.822  -0.648  -1.260  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.903  -1.031  -2.466  0.00  0.00           O+0
HETATM   32  N   UNK     0       3.666   0.357  -0.811  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.690   1.026  -1.692  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.402   2.463  -1.532  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.130   3.492  -2.280  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.600   4.902  -1.878  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.890   3.435  -3.776  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.949   0.494  -1.133  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.870  -0.777  -0.834  0.00  0.00           O+0
HETATM   40  N   UNK     0       7.146   1.136  -0.887  0.00  0.00           N+0
HETATM   41  C   UNK     0       8.215   0.335  -0.260  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.453   1.101  -0.077  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.580   2.274  -0.527  0.00  0.00           O+0
HETATM   44  N   UNK     0      10.520   0.520   0.625  0.00  0.00           N+0
HETATM   45  C   UNK     0      11.732   1.297   0.821  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.344   2.344   1.892  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.830   0.470   1.281  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.946  -0.722   0.983  0.00  0.00           O+0
HETATM   49  O   UNK     0      13.787   1.090   2.105  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.422  -2.155   0.642  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.222  -3.315   0.098  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.249  -1.384   1.615  0.00  0.00           C+0
HETATM   53  H   UNK     0       0.313  -3.494  -5.495  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.363  -4.119  -5.437  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.879  -2.732  -6.581  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.183  -1.551  -4.365  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.223  -1.803  -4.715  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.184  -0.331  -4.542  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.111  -1.252  -6.035  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.375  -3.784  -3.179  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.089  -3.805  -3.562  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.771  -3.401  -1.246  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.077  -1.021  -2.550  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.579  -1.326  -1.322  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.666  -1.752   1.514  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.071  -1.776   3.234  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.833  -3.953   3.652  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.181  -3.978   1.847  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.472  -3.500   2.983  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.007  -1.317   3.167  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.361   1.210   5.344  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.350   3.063   4.798  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.194   3.191   3.281  0.00  0.00           H+0
HETATM   74  H   UNK     0     -10.201   0.406   4.213  0.00  0.00           H+0
HETATM   75  H   UNK     0     -10.328   2.417   2.034  0.00  0.00           H+0
HETATM   76  H   UNK     0     -10.459   0.593   1.917  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.857   1.343   1.845  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.762   3.324   4.676  0.00  0.00           H+0
HETATM   79  H   UNK     0     -10.941   2.178   5.358  0.00  0.00           H+0
HETATM   80  H   UNK     0     -11.276   2.886   3.759  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.126   0.575  -1.445  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.189   0.749   0.801  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.605   0.553  -0.922  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.758   2.103  -0.381  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.678   1.087   0.232  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.993   1.205   1.425  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.191  -0.408   1.064  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.222  -2.964  -1.718  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.219  -0.501   0.058  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.660   0.747   0.141  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.542   0.582  -2.679  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.285   2.631  -1.734  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.429   2.672  -0.401  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.199   3.499  -2.123  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.798   5.631  -2.662  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.513   4.793  -1.714  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.095   5.198  -0.938  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.631   4.173  -4.208  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.156   2.457  -4.162  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.900   3.822  -4.074  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.393   2.101  -1.072  0.00  0.00           H+0
HETATM  102  H   UNK     0       8.334  -0.623  -0.810  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.829   0.071   0.760  0.00  0.00           H+0
HETATM  104  H   UNK     0      10.443  -0.440   0.996  0.00  0.00           H+0
HETATM  105  H   UNK     0      11.891   1.901  -0.098  0.00  0.00           H+0
HETATM  106  H   UNK     0      12.175   2.562   2.567  0.00  0.00           H+0
HETATM  107  H   UNK     0      10.450   1.959   2.474  0.00  0.00           H+0
HETATM  108  H   UNK     0      10.948   3.217   1.349  0.00  0.00           H+0
HETATM  109  H   UNK     0      13.548   0.968   3.112  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.591  -2.629   1.269  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.860  -2.958  -0.712  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.843  -3.793   0.880  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.472  -4.040  -0.330  0.00  0.00           H+0
HETATM  114  H   UNK     0       3.374  -1.963   2.579  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.734  -0.436   1.937  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.265  -1.236   1.248  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3    4   56                                             
CONECT    3    2   57   58   59                                             
CONECT    4    2    5   60   61                                             
CONECT    5    4    6   26   62                                             
CONECT    6    5    7   63                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   23   64                                             
CONECT   10    9   11   65                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   66                                             
CONECT   14   13   67   68   69                                             
CONECT   15   13   16   70                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   71                                             
CONECT   19   18   72   73                                                  
CONECT   20   18   21   22   74                                             
CONECT   21   20   75   76   77                                             
CONECT   22   20   78   79   80                                             
CONECT   23    9   24   25   81                                             
CONECT   24   23   82   83   84                                             
CONECT   25   23   85   86   87                                             
CONECT   26    5   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   88                                                  
CONECT   29   28   30   50   89                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   90                                                  
CONECT   33   32   34   38   91                                             
CONECT   34   33   35   92   93                                             
CONECT   35   34   36   37   94                                             
CONECT   36   35   95   96   97                                             
CONECT   37   35   98   99  100                                             
CONECT   38   33   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41  101                                                  
CONECT   41   40   42  102  103                                             
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45  104                                                  
CONECT   45   44   46   47  105                                             
CONECT   46   45  106  107  108                                             
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47  109                                                       
CONECT   50   29   51   52  110                                             
CONECT   51   50  111  112  113                                             
CONECT   52   50  114  115  116                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   22                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   25                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   32                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   36                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   37                                                            
CONECT  100   37                                                            
CONECT  101   40                                                            
CONECT  102   41                                                            
CONECT  103   41                                                            
CONECT  104   44                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
CONECT  107   46                                                            
CONECT  108   46                                                            
CONECT  109   49                                                            
CONECT  110   50                                                            
CONECT  111   51                                                            
CONECT  112   51                                                            
CONECT  113   51                                                            
CONECT  114   52                                                            
CONECT  115   52                                                            
CONECT  116   52                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  230    0
END

RDKit          3D

116115  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-[(2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxyethylidene)amino]propanoate	Generator

Chemical Formula

C₃₅H₆₄N₈O₉

Average Mass

740.9440 Da

Monoisotopic Mass

740.47963 Da

IUPAC Name

(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]propanamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylbutanamido]-4-methylpentanamido]acetamido}propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(C)C)C(C)C)C(=O)NCC(=O)N[C@@H](C)C(O)=O

InChI Identifier

InChI=1S/C35H64N8O9/c1-16(2)13-23(30(46)37-15-25(44)38-22(12)35(51)52)40-34(50)28(20(9)10)43-31(47)24(14-17(3)4)41-33(49)27(19(7)8)42-29(45)21(11)39-32(48)26(36)18(5)6/h16-24,26-28H,13-15,36H2,1-12H3,(H,37,46)(H,38,44)(H,39,48)(H,40,50)(H,41,49)(H,42,45)(H,43,47)(H,51,52)/t21-,22-,23-,24-,26-,27-,28-/m0/s1

InChI Key

CJVFIJXEPCVCTK-LWMBYGOMSA-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
Enterococcus faecalis	NPAtlas	7772836

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	-0.4	ALOGPS
logP	-2	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	8.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	267.02 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	191.42 m³·mol⁻¹	ChemAxon
Polarizability	82.03 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008509

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26378557

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53317256

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nakayama J, Abe Y, Ono Y, Isogai A, Suzuki A: Isolation and structure of the Enterococcus faecalis sex pheromone, cOB1, that induces conjugal transfer of the hemolysin/bacteriocin plasmids, pOB1 and pYI1. Biosci Biotechnol Biochem. 1995 Apr;59(4):703-5. doi: 10.1271/bbb.59.703. [PubMed:7772836 ]

Showing NP-Card for COB1 (NP0022469)

MOL for NP0022469 (COB1)

3D MOL for NP0022469 (COB1)

3D SDF for NP0022469 (COB1)

3D-SDF for NP0022469 (COB1)

PDB for NP0022469 (COB1)

3D PDB for NP0022469 (COB1)

SMILES for NP0022469 (COB1)

INCHI for NP0022469 (COB1)

Structure for NP0022469 (COB1)

3D Structure for NP0022469 (COB1)