NP-MRD: Showing NP-Card for Petrobactin (NP0003968)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 01:29:58 UTC

Updated at

2021-07-15 16:47:52 UTC

NP-MRD ID

NP0003968

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Petrobactin

Provided By

NPAtlas

Description

3-({4-[(3-{[(3,4-Dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)amino]butyl}-C-hydroxycarbonimidoyl)-2-[({4-[(3-{[(3,4-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)amino]butyl}-C-hydroxycarbonimidoyl)methyl]-2-hydroxypropanoic acid belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. Petrobactin is found in Marinobacter hydrocarbonoclasticus. Petrobactin was first documented in 2002 (PMID: 11792199). Based on a literature review very few articles have been published on 3-({4-[(3-{[(3,4-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)amino]butyl}-C-hydroxycarbonimidoyl)-2-[({4-[(3-{[(3,4-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)amino]butyl}-C-hydroxycarbonimidoyl)methyl]-2-hydroxypropanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117493D          

101102  0  0  0  0            999 V2000
    0.8962    0.5405   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -0.6559   -1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -1.7657   -1.1909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0864   -1.3284   -0.8901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0397   -0.5457    0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -0.5081   -1.9989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1145   -0.1120   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857   -0.5952   -0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572    0.7634   -2.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0585    1.2986   -2.3979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1713    0.3697   -2.4843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4481   -0.6874   -1.5505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7988   -0.4456   -0.1535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0577    0.0566    0.8684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626    1.3169    1.1044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4935    2.4304    1.4267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2395    2.2746    2.7015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1317    1.1690    2.8163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2703    1.0072    1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4765    1.9000    1.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1812   -0.1109    2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1262   -1.0675    3.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0411   -2.1120    3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0195   -2.2033    2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9156   -3.2765    2.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1095   -1.2643    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1134   -1.3935    0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2021   -0.2533    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -2.5271   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -2.6813    0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   -3.4759   -1.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -0.9060   -1.8338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    0.1814   -2.0641 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7811    1.0187   -0.8724 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4236    0.2200    0.2479 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7425   -0.3783   -0.2297 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6382    0.6312   -0.6852 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.1655    1.5140    0.3053 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0327    2.6016   -0.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1461    1.9528   -1.0885 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9729    1.1957   -0.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789    0.4966   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3224    0.5356   -1.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9401   -0.2706    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8952   -0.0978    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7443   -0.8562    2.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6307   -1.7766    1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4709   -2.5228    2.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6422   -1.9186    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5301   -2.8428   -0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8205   -1.1878   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764   -2.4247   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -2.3976   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    0.3997   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -1.0558   -2.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    0.4511   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    1.1056   -3.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1773    2.0280   -3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821    2.0855   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1675    0.9999   -2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1580   -0.0782   -3.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4254   -1.2180   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504   -1.5935   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2856   -1.4371    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7892    0.1796   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614   -0.6756    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7273    1.7024    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340    1.2205    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351    3.3946    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2618    2.4462    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8553    3.1961    2.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815    2.1715    3.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9802    0.3977    3.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3569   -0.9942    3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9376   -2.8313    3.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6535   -3.3563    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1556   -0.6784   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2562    0.4967    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -4.2753   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -1.8836   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    0.8629   -2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673   -0.1884   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    1.4488   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    1.9249   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152    0.8390    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210   -0.5891    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1440   -0.9675    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -1.0844   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214    1.0568   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589    1.0028    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960    2.0866    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4777    3.1781    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016    3.2623   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7404    1.2962   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7525    2.7206   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    1.1730    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2220    0.6178    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6746   -0.6859    3.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0918   -3.1753    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6143   -3.0204   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8681   -1.3371   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  4 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 28 21  1  0  0  0  0
 51 44  1  0  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  5 54  1  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
 14 66  1  0  0  0  0
 15 67  1  0  0  0  0
 15 68  1  0  0  0  0
 16 69  1  0  0  0  0
 16 70  1  0  0  0  0
 17 71  1  0  0  0  0
 17 72  1  0  0  0  0
 18 73  1  0  0  0  0
 22 74  1  0  0  0  0
 23 75  1  0  0  0  0
 25 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 39 92  1  0  0  0  0
 39 93  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 41 96  1  0  0  0  0
 45 97  1  0  0  0  0
 46 98  1  0  0  0  0
 48 99  1  0  0  0  0
 50100  1  0  0  0  0
 51101  1  0  0  0  0
M  END

     RDKit          3D

101102  0  0  0  0  0  0  0  0999 V2000
    0.8962    0.5405   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -0.6559   -1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -1.7657   -1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -1.3284   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397   -0.5457    0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -0.5081   -1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -0.1120   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857   -0.5952   -0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572    0.7634   -2.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0585    1.2986   -2.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1713    0.3697   -2.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4481   -0.6874   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7988   -0.4456   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0577    0.0566    0.8684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626    1.3169    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4935    2.4304    1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2395    2.2746    2.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1317    1.1690    2.8163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2703    1.0072    1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4765    1.9000    1.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1812   -0.1109    2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1262   -1.0675    3.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0411   -2.1120    3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0195   -2.2033    2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9156   -3.2765    2.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1095   -1.2643    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1134   -1.3935    0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2021   -0.2533    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -2.5271   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -2.6813    0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   -3.4759   -1.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -0.9060   -1.8338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    0.1814   -2.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    1.0187   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    0.2200    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425   -0.3783   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6382    0.6312   -0.6852 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1655    1.5140    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0327    2.6016   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1461    1.9528   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9729    1.1957   -0.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789    0.4966   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3224    0.5356   -1.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9401   -0.2706    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8952   -0.0978    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7443   -0.8562    2.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6307   -1.7766    1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4709   -2.5228    2.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6422   -1.9186    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5301   -2.8428   -0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8205   -1.1878   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764   -2.4247   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -2.3976   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    0.3997   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -1.0558   -2.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    0.4511   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    1.1056   -3.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1773    2.0280   -3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821    2.0855   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1675    0.9999   -2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1580   -0.0782   -3.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4254   -1.2180   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504   -1.5935   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2856   -1.4371    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7892    0.1796   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614   -0.6756    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7273    1.7024    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340    1.2205    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351    3.3946    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2618    2.4462    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8553    3.1961    2.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815    2.1715    3.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9802    0.3977    3.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3569   -0.9942    3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9376   -2.8313    3.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6535   -3.3563    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1556   -0.6784   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2562    0.4967    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -4.2753   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -1.8836   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    0.8629   -2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673   -0.1884   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    1.4488   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    1.9249   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152    0.8390    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210   -0.5891    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1440   -0.9675    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -1.0844   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214    1.0568   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589    1.0028    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960    2.0866    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4777    3.1781    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016    3.2623   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7404    1.2962   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7525    2.7206   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    1.1730    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2220    0.6178    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6746   -0.6859    3.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0918   -3.1753    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6143   -3.0204   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8681   -1.3371   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 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  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
  4 29  1  0
 29 30  2  0
 29 31  1  0
  2 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  2  0
 28 21  1  0
 51 44  1  0
  3 52  1  0
  3 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 22 74  1  0
 23 75  1  0
 25 76  1  0
 27 77  1  0
 28 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 45 97  1  0
 46 98  1  0
 48 99  1  0
 50100  1  0
 51101  1  0
M  END


  Mrv1652307012117493D          

101102  0  0  0  0            999 V2000
    0.8962    0.5405   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -0.6559   -1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -1.7657   -1.1909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0864   -1.3284   -0.8901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0397   -0.5457    0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -0.5081   -1.9989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1145   -0.1120   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857   -0.5952   -0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572    0.7634   -2.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0585    1.2986   -2.3979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1713    0.3697   -2.4843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4481   -0.6874   -1.5505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7988   -0.4456   -0.1535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0577    0.0566    0.8684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626    1.3169    1.1044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4935    2.4304    1.4267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2395    2.2746    2.7015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1317    1.1690    2.8163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2703    1.0072    1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4765    1.9000    1.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1812   -0.1109    2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1262   -1.0675    3.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0411   -2.1120    3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0195   -2.2033    2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9156   -3.2765    2.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1095   -1.2643    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1134   -1.3935    0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2021   -0.2533    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -2.5271   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -2.6813    0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   -3.4759   -1.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -0.9060   -1.8338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    0.1814   -2.0641 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7811    1.0187   -0.8724 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4236    0.2200    0.2479 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7425   -0.3783   -0.2297 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6382    0.6312   -0.6852 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.1655    1.5140    0.3053 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0327    2.6016   -0.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1461    1.9528   -1.0885 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9729    1.1957   -0.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789    0.4966   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3224    0.5356   -1.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9401   -0.2706    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8952   -0.0978    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7443   -0.8562    2.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6307   -1.7766    1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4709   -2.5228    2.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6422   -1.9186    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5301   -2.8428   -0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8205   -1.1878   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764   -2.4247   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -2.3976   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    0.3997   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -1.0558   -2.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    0.4511   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    1.1056   -3.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1773    2.0280   -3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821    2.0855   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1675    0.9999   -2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1580   -0.0782   -3.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4254   -1.2180   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504   -1.5935   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2856   -1.4371    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7892    0.1796   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614   -0.6756    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7273    1.7024    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340    1.2205    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351    3.3946    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2618    2.4462    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8553    3.1961    2.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815    2.1715    3.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9802    0.3977    3.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3569   -0.9942    3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9376   -2.8313    3.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6535   -3.3563    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1556   -0.6784   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2562    0.4967    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -4.2753   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -1.8836   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    0.8629   -2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673   -0.1884   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    1.4488   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    1.9249   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152    0.8390    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210   -0.5891    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1440   -0.9675    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -1.0844   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214    1.0568   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589    1.0028    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960    2.0866    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4777    3.1781    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016    3.2623   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7404    1.2962   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7525    2.7206   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    1.1730    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2220    0.6178    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6746   -0.6859    3.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0918   -3.1753    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6143   -3.0204   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8681   -1.3371   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  4 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 28 21  1  0  0  0  0
 51 44  1  0  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  5 54  1  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
 14 66  1  0  0  0  0
 15 67  1  0  0  0  0
 15 68  1  0  0  0  0
 16 69  1  0  0  0  0
 16 70  1  0  0  0  0
 17 71  1  0  0  0  0
 17 72  1  0  0  0  0
 18 73  1  0  0  0  0
 22 74  1  0  0  0  0
 23 75  1  0  0  0  0
 25 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 39 92  1  0  0  0  0
 39 93  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 41 96  1  0  0  0  0
 45 97  1  0  0  0  0
 46 98  1  0  0  0  0
 48 99  1  0  0  0  0
 50100  1  0  0  0  0
 51101  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003968

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H50N6O11/c41-25-9-7-23(19-27(25)43)31(47)39-17-5-13-35-11-1-3-15-37-29(45)21-34(51,33(49)50)22-30(46)38-16-4-2-12-36-14-6-18-40-32(48)24-8-10-26(42)28(44)20-24/h7-10,19-20,35-36,41-44,51H,1-6,11-18,21-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50)

> <INCHI_KEY>
GKIMOVAPSAVJHZ-UHFFFAOYSA-N

> <FORMULA>
C34H50N6O11

> <MOLECULAR_WEIGHT>
718.805

> <EXACT_MASS>
718.353756454

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
75.63165853582639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4-({3-[(3,4-dihydroxyphenyl)formamido]propyl}amino)butyl]carbamoyl}-2-({[4-({3-[(3,4-dihydroxyphenyl)formamido]propyl}amino)butyl]carbamoyl}methyl)-2-hydroxypropanoic acid

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-6.003874799419675

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.730729422641424

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4709576678802625

> <JCHEM_PKA_STRONGEST_BASIC>
10.464889454992253

> <JCHEM_POLAR_SURFACE_AREA>
278.91

> <JCHEM_REFRACTIVITY>
187.3131

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4-({3-[(3,4-dihydroxyphenyl)formamido]propyl}amino)butyl]carbamoyl}-2-({[4-({3-[(3,4-dihydroxyphenyl)formamido]propyl}amino)butyl]carbamoyl}methyl)-2-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101102  0  0  0  0  0  0  0  0999 V2000
    0.8962    0.5405   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -0.6559   -1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -1.7657   -1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -1.3284   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397   -0.5457    0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -0.5081   -1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -0.1120   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857   -0.5952   -0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572    0.7634   -2.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0585    1.2986   -2.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1713    0.3697   -2.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4481   -0.6874   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7988   -0.4456   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0577    0.0566    0.8684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626    1.3169    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4935    2.4304    1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2395    2.2746    2.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1317    1.1690    2.8163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2703    1.0072    1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4765    1.9000    1.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1812   -0.1109    2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1262   -1.0675    3.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0411   -2.1120    3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0195   -2.2033    2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9156   -3.2765    2.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1095   -1.2643    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1134   -1.3935    0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2021   -0.2533    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -2.5271   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -2.6813    0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   -3.4759   -1.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -0.9060   -1.8338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    0.1814   -2.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    1.0187   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    0.2200    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425   -0.3783   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6382    0.6312   -0.6852 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1655    1.5140    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0327    2.6016   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1461    1.9528   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9729    1.1957   -0.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789    0.4966   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3224    0.5356   -1.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9401   -0.2706    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8952   -0.0978    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7443   -0.8562    2.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6307   -1.7766    1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4709   -2.5228    2.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6422   -1.9186    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5301   -2.8428   -0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8205   -1.1878   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764   -2.4247   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -2.3976   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    0.3997   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -1.0558   -2.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    0.4511   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    1.1056   -3.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1773    2.0280   -3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821    2.0855   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1675    0.9999   -2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1580   -0.0782   -3.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4254   -1.2180   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504   -1.5935   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2856   -1.4371    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7892    0.1796   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614   -0.6756    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7273    1.7024    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340    1.2205    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351    3.3946    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2618    2.4462    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8553    3.1961    2.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815    2.1715    3.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9802    0.3977    3.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3569   -0.9942    3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9376   -2.8313    3.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6535   -3.3563    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1556   -0.6784   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2562    0.4967    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -4.2753   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -1.8836   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    0.8629   -2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673   -0.1884   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    1.4488   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    1.9249   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152    0.8390    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210   -0.5891    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1440   -0.9675    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -1.0844   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214    1.0568   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589    1.0028    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960    2.0866    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4777    3.1781    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016    3.2623   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7404    1.2962   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7525    2.7206   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    1.1730    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2220    0.6178    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6746   -0.6859    3.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0918   -3.1753    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6143   -3.0204   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8681   -1.3371   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 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  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
  4 29  1  0
 29 30  2  0
 29 31  1  0
  2 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  2  0
 28 21  1  0
 51 44  1  0
  3 52  1  0
  3 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 22 74  1  0
 23 75  1  0
 25 76  1  0
 27 77  1  0
 28 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 45 97  1  0
 46 98  1  0
 48 99  1  0
 50100  1  0
 51101  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  O   UNK     0       0.896   0.541  -1.241  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.262  -0.656  -1.414  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.324  -1.766  -1.191  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.086  -1.328  -0.890  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.040  -0.546   0.268  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.690  -0.508  -1.999  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.115  -0.112  -1.621  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.586  -0.595  -0.586  0.00  0.00           O+0
HETATM    9  N   UNK     0      -3.757   0.763  -2.477  0.00  0.00           N+0
HETATM   10  C   UNK     0      -5.059   1.299  -2.398  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.171   0.370  -2.484  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.448  -0.687  -1.551  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.799  -0.446  -0.154  0.00  0.00           C+0
HETATM   14  N   UNK     0      -6.058   0.057   0.868  0.00  0.00           N+0
HETATM   15  C   UNK     0      -5.563   1.317   1.104  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.494   2.430   1.427  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.239   2.275   2.701  0.00  0.00           C+0
HETATM   18  N   UNK     0      -8.132   1.169   2.816  0.00  0.00           N+0
HETATM   19  C   UNK     0      -9.270   1.007   1.991  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.476   1.900   1.118  0.00  0.00           O+0
HETATM   21  C   UNK     0     -10.181  -0.111   2.105  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.126  -1.067   3.088  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.041  -2.112   3.128  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.020  -2.203   2.179  0.00  0.00           C+0
HETATM   25  O   UNK     0     -12.916  -3.276   2.268  0.00  0.00           O+0
HETATM   26  C   UNK     0     -12.110  -1.264   1.175  0.00  0.00           C+0
HETATM   27  O   UNK     0     -13.113  -1.393   0.236  0.00  0.00           O+0
HETATM   28  C   UNK     0     -11.202  -0.253   1.160  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.926  -2.527  -0.593  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.430  -2.681   0.536  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.155  -3.476  -1.565  0.00  0.00           O+0
HETATM   32  N   UNK     0       2.607  -0.906  -1.834  0.00  0.00           N+0
HETATM   33  C   UNK     0       3.515   0.181  -2.064  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.781   1.019  -0.872  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.424   0.220   0.248  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.742  -0.378  -0.230  0.00  0.00           C+0
HETATM   37  N   UNK     0       6.638   0.631  -0.685  0.00  0.00           N+0
HETATM   38  C   UNK     0       7.165   1.514   0.305  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.033   2.602  -0.343  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.146   1.953  -1.089  0.00  0.00           C+0
HETATM   41  N   UNK     0       9.973   1.196  -0.183  0.00  0.00           N+0
HETATM   42  C   UNK     0      11.079   0.497  -0.702  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.322   0.536  -1.918  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.940  -0.271   0.166  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.895  -0.098   1.521  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.744  -0.856   2.338  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.631  -1.777   1.831  0.00  0.00           C+0
HETATM   48  O   UNK     0      14.471  -2.523   2.670  0.00  0.00           O+0
HETATM   49  C   UNK     0      13.642  -1.919   0.454  0.00  0.00           C+0
HETATM   50  O   UNK     0      14.530  -2.843  -0.081  0.00  0.00           O+0
HETATM   51  C   UNK     0      12.820  -1.188  -0.369  0.00  0.00           C+0
HETATM   52  H   UNK     0       0.676  -2.425  -0.354  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.310  -2.398  -2.110  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.078   0.400  -0.013  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.679  -1.056  -2.945  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.165   0.451  -2.110  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.189   1.106  -3.350  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.177   2.028  -3.354  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.182   2.086  -1.600  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.168   1.000  -2.660  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.158  -0.078  -3.590  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.425  -1.218  -1.987  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.750  -1.593  -1.670  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.286  -1.437   0.265  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.789   0.180  -0.188  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.761  -0.676   1.606  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.727   1.702   0.469  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.934   1.220   2.122  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.935   3.395   1.440  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.262   2.446   0.594  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.855   3.196   2.896  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.481   2.172   3.533  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.980   0.398   3.541  0.00  0.00           H+0
HETATM   74  H   UNK     0      -9.357  -0.994   3.837  0.00  0.00           H+0
HETATM   75  H   UNK     0     -10.938  -2.831   3.935  0.00  0.00           H+0
HETATM   76  H   UNK     0     -13.653  -3.356   1.562  0.00  0.00           H+0
HETATM   77  H   UNK     0     -13.156  -0.678  -0.503  0.00  0.00           H+0
HETATM   78  H   UNK     0     -11.256   0.497   0.375  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.730  -4.275  -1.407  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.900  -1.884  -1.964  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.093   0.863  -2.866  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.467  -0.188  -2.520  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.857   1.449  -0.442  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.413   1.925  -1.116  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.615   0.839   1.131  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.721  -0.589   0.519  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.144  -0.968   0.626  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.524  -1.084  -1.037  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.321   1.057  -1.560  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.759   1.003   1.061  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.296   2.087   0.746  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.478   3.178   0.509  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.402   3.262  -0.975  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.740   1.296  -1.906  0.00  0.00           H+0
HETATM   95  H   UNK     0       9.752   2.721  -1.652  0.00  0.00           H+0
HETATM   96  H   UNK     0       9.753   1.173   0.815  0.00  0.00           H+0
HETATM   97  H   UNK     0      11.222   0.618   2.025  0.00  0.00           H+0
HETATM   98  H   UNK     0      12.675  -0.686   3.422  0.00  0.00           H+0
HETATM   99  H   UNK     0      15.092  -3.175   2.208  0.00  0.00           H+0
HETATM  100  H   UNK     0      14.614  -3.020  -1.067  0.00  0.00           H+0
HETATM  101  H   UNK     0      12.868  -1.337  -1.461  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4   52   53                                             
CONECT    4    3    5    6   29                                             
CONECT    5    4   54                                                       
CONECT    6    4    7   55   56                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   57                                                  
CONECT   10    9   11   58   59                                             
CONECT   11   10   12   60   61                                             
CONECT   12   11   13   62   63                                             
CONECT   13   12   14   64   65                                             
CONECT   14   13   15   66                                                  
CONECT   15   14   16   67   68                                             
CONECT   16   15   17   69   70                                             
CONECT   17   16   18   71   72                                             
CONECT   18   17   19   73                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   28                                                  
CONECT   22   21   23   74                                                  
CONECT   23   22   24   75                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   76                                                       
CONECT   26   24   27   28                                                  
CONECT   27   26   77                                                       
CONECT   28   26   21   78                                                  
CONECT   29    4   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   79                                                       
CONECT   32    2   33   80                                                  
CONECT   33   32   34   81   82                                             
CONECT   34   33   35   83   84                                             
CONECT   35   34   36   85   86                                             
CONECT   36   35   37   87   88                                             
CONECT   37   36   38   89                                                  
CONECT   38   37   39   90   91                                             
CONECT   39   38   40   92   93                                             
CONECT   40   39   41   94   95                                             
CONECT   41   40   42   96                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   51                                                  
CONECT   45   44   46   97                                                  
CONECT   46   45   47   98                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47   99                                                       
CONECT   49   47   50   51                                                  
CONECT   50   49  100                                                       
CONECT   51   49   44  101                                                  
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   25                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   45                                                            
CONECT   98   46                                                            
CONECT   99   48                                                            
CONECT  100   50                                                            
CONECT  101   51                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  204    0
END

RDKit          3D

101102  0  0  0  0  0  0  0  0999 V2000
    0.8962    0.5405   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -0.6559   -1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -1.7657   -1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -1.3284   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397   -0.5457    0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -0.5081   -1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -0.1120   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857   -0.5952   -0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572    0.7634   -2.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0585    1.2986   -2.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1713    0.3697   -2.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4481   -0.6874   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7988   -0.4456   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0577    0.0566    0.8684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626    1.3169    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4935    2.4304    1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2395    2.2746    2.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1317    1.1690    2.8163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2703    1.0072    1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4765    1.9000    1.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1812   -0.1109    2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1262   -1.0675    3.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0411   -2.1120    3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0195   -2.2033    2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9156   -3.2765    2.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1095   -1.2643    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1134   -1.3935    0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2021   -0.2533    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -2.5271   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -2.6813    0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   -3.4759   -1.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -0.9060   -1.8338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    0.1814   -2.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    1.0187   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    0.2200    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425   -0.3783   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6382    0.6312   -0.6852 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1655    1.5140    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0327    2.6016   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1461    1.9528   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9729    1.1957   -0.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789    0.4966   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3224    0.5356   -1.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9401   -0.2706    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8952   -0.0978    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7443   -0.8562    2.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6307   -1.7766    1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4709   -2.5228    2.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6422   -1.9186    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5301   -2.8428   -0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8205   -1.1878   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764   -2.4247   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -2.3976   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    0.3997   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -1.0558   -2.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    0.4511   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    1.1056   -3.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1773    2.0280   -3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821    2.0855   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1675    0.9999   -2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1580   -0.0782   -3.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4254   -1.2180   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504   -1.5935   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2856   -1.4371    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7892    0.1796   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614   -0.6756    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7273    1.7024    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340    1.2205    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351    3.3946    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2618    2.4462    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8553    3.1961    2.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815    2.1715    3.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9802    0.3977    3.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3569   -0.9942    3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9376   -2.8313    3.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6535   -3.3563    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1556   -0.6784   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2562    0.4967    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -4.2753   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -1.8836   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    0.8629   -2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673   -0.1884   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    1.4488   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    1.9249   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152    0.8390    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210   -0.5891    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1440   -0.9675    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -1.0844   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214    1.0568   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589    1.0028    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960    2.0866    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4777    3.1781    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016    3.2623   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7404    1.2962   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7525    2.7206   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    1.1730    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2220    0.6178    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6746   -0.6859    3.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0918   -3.1753    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6143   -3.0204   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8681   -1.3371   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 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  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
  4 29  1  0
 29 30  2  0
 29 31  1  0
  2 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  2  0
 28 21  1  0
 51 44  1  0
  3 52  1  0
  3 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 22 74  1  0
 23 75  1  0
 25 76  1  0
 27 77  1  0
 28 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 45 97  1  0
 46 98  1  0
 48 99  1  0
 50100  1  0
 51101  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-({4-[(3-{[(3,4-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)amino]butyl}-C-hydroxycarbonimidoyl)-2-[({4-[(3-{[(3,4-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)amino]butyl}-C-hydroxycarbonimidoyl)methyl]-2-hydroxypropanoate	Generator
Petrobactin sulfonate	MeSH

Chemical Formula

C₃₄H₅₀N₆O₁₁

Average Mass

718.8050 Da

Monoisotopic Mass

718.35376 Da

IUPAC Name

3-{[4-({3-[(3,4-dihydroxyphenyl)formamido]propyl}amino)butyl]carbamoyl}-2-({[4-({3-[(3,4-dihydroxyphenyl)formamido]propyl}amino)butyl]carbamoyl}methyl)-2-hydroxypropanoic acid

Traditional Name

3-{[4-({3-[(3,4-dihydroxyphenyl)formamido]propyl}amino)butyl]carbamoyl}-2-({[4-({3-[(3,4-dihydroxyphenyl)formamido]propyl}amino)butyl]carbamoyl}methyl)-2-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(O)(CC(=O)NCCCCNCCCNC(=O)C1=CC(O)=C(O)C=C1)CC(=O)NCCCCNCCCNC(=O)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C34H50N6O11/c41-25-9-7-23(19-27(25)43)31(47)39-17-5-13-35-11-1-3-15-37-29(45)21-34(51,33(49)50)22-30(46)38-16-4-2-12-36-14-6-18-40-32(48)24-8-10-26(42)28(44)20-24/h7-10,19-20,35-36,41-44,51H,1-6,11-18,21-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50)

InChI Key

GKIMOVAPSAVJHZ-UHFFFAOYSA-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
Marinobacter hydrocarbonoclasticus	NPAtlas	11792199

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzamides

Alternative Parents

Substituents

Benzamide
Benzoyl
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alpha-hydroxy acid
Fatty acyl
Fatty amide
N-acyl-amine
Hydroxy acid
Tertiary alcohol
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organooxygen compound
Organic oxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.48	ALOGPS
logP	-6	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	10.46	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	278.91 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	187.31 m³·mol⁻¹	ChemAxon
Polarizability	75.63 Å³	ChemAxon
Number of Rings	2	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

NPA010109

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00043809

Chemspider ID

9586399

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11411510

PDB ID

F8W

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Barbeau K, Zhang G, Live DH, Butler A: Petrobactin, a photoreactive siderophore produced by the oil-degrading marine bacterium Marinobacter hydrocarbonoclasticus. J Am Chem Soc. 2002 Jan 23;124(3):378-9. doi: 10.1021/ja0119088. [PubMed:11792199 ]

Showing NP-Card for Petrobactin (NP0003968)

MOL for NP0003968 (Petrobactin)

3D MOL for NP0003968 (Petrobactin)

3D SDF for NP0003968 (Petrobactin)

3D-SDF for NP0003968 (Petrobactin)

PDB for NP0003968 (Petrobactin)

3D PDB for NP0003968 (Petrobactin)

SMILES for NP0003968 (Petrobactin)

INCHI for NP0003968 (Petrobactin)

Structure for NP0003968 (Petrobactin)

3D Structure for NP0003968 (Petrobactin)