NP-MRD: Showing NP-Card for Vulnibactin (NP0022748)

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Record Information

Version

2.0

Created at

2021-01-06 07:55:33 UTC

Updated at

2021-07-15 17:39:52 UTC

NP-MRD ID

NP0022748

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vulnibactin

Provided By

NPAtlas

Description

Vulnibactin is found in Vibrio vulnificus. Vulnibactin was first documented in 1994 (PMID: 8148612). Based on a literature review very few articles have been published on Vulnibactin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108103D          

 88 92  0  0  0  0            999 V2000
    8.1225    1.0787    1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8361    0.2885    1.8307 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9698   -0.8943    1.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377   -0.9833    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583   -2.1320   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -2.0933   -1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514   -3.1147   -2.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -4.2627   -2.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731   -4.3496   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   -3.2870   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5004   -3.4340    0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    0.0681    0.1703 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335    1.0164    1.1167 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6410    1.3270    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    1.8845    3.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056    1.0000    1.7343 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697    1.3112    2.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9258    0.9212    2.0758 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7221    1.7630    0.8704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5248    1.5644    0.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    0.6428   -0.9337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9846   -0.7669   -0.5041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9682   -1.5850   -1.7727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3110   -2.9553   -1.4867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -3.2983   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014   -2.3403   -0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -4.6162   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -4.7466   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529   -5.9772    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -7.0800    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -6.9857   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4974    3.1077    1.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0067    5.2709    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7798    5.0139    1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6367    5.9316    2.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885    7.1708    1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0542    7.4570    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4558    6.8631   -1.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0472    3.0149   -1.3808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2124    2.6028   -2.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8862   -2.8300    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    1.9485    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    0.5323    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.6568    3.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    2.3818    2.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -0.1755    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    1.0830    2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    2.8395    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    1.6526    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769    0.8997   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    0.5927   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -1.1885    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -0.6841   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -1.1746   -2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -1.5072   -2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -3.6790   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733   -3.8540    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8423   -6.0767    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417   -8.0830    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -8.1587   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -6.4113   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    1.2829   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6724    4.0493    2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2313    5.7048    3.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4911    7.8822    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1483    8.4237    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0976    3.0892   -1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5870    1.5859   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0935    3.2924   -2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
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M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    8.1225    1.0787    1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8361    0.2885    1.8307 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9698   -0.8943    1.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377   -0.9833    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583   -2.1320   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -2.0933   -1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514   -3.1147   -2.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -4.2627   -2.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6410    1.3270    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2506    2.3818    2.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -0.1755    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    1.0830    2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    2.8395    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    1.6526    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769    0.8997   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    0.5927   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -1.1885    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -0.6841   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -1.1746   -2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -1.5072   -2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -3.6790   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733   -3.8540    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8423   -6.0767    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417   -8.0830    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -8.1587   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -6.4113   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    1.2829   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6724    4.0493    2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2313    5.7048    3.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4911    7.8822    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1483    8.4237    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055    6.3938   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    3.0892   -1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473    2.5489   -3.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870    1.5859   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0935    3.2924   -2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  4 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 20 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 39 47  1  0
 47 48  1  0
 48 49  1  0
 13  2  1  0
 33 27  1  0
 48 37  1  0
 10  5  1  0
 45 40  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  1
  6 54  1  0
  7 55  1  0
  8 56  1  0
  9 57  1  0
 11 58  1  0
 13 59  1  6
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
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 24 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 32 77  1  0
 34 78  1  0
 37 79  1  6
 41 80  1  0
 42 81  1  0
 43 82  1  0
 44 83  1  0
 46 84  1  0
 48 85  1  6
 49 86  1  0
 49 87  1  0
 49 88  1  0
M  END


  Mrv1652307042108103D          

 88 92  0  0  0  0            999 V2000
    8.1225    1.0787    1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8361    0.2885    1.8307 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9698   -0.8943    1.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377   -0.9833    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583   -2.1320   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -2.0933   -1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514   -3.1147   -2.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -4.2627   -2.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731   -4.3496   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   -3.2870   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5004   -3.4340    0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    0.0681    0.1703 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335    1.0164    1.1167 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6410    1.3270    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    1.8845    3.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056    1.0000    1.7343 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697    1.3112    2.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9258    0.9212    2.0758 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7221    1.7630    0.8704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5248    1.5644    0.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    0.6428   -0.9337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9846   -0.7669   -0.5041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9682   -1.5850   -1.7727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3110   -2.9553   -1.4867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -3.2983   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014   -2.3403   -0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -4.6162   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -4.7466   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529   -5.9772    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -7.0800    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -6.9857   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -8.1072   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -5.7367   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057   -5.6721   -1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    2.3092    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    3.1077    1.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906    2.3082   -0.0435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9502    3.0387    0.7251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149    4.2265    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0067    5.2709    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7798    5.0139    1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6367    5.9316    2.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885    7.1708    1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0542    7.4570    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1649    6.5073    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    6.8631   -1.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996    4.3500   -0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472    3.0149   -1.3808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2124    2.6028   -2.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8491    0.7621    2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9374    2.1754    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    0.8354    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6020    0.0954    2.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -1.1702   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -3.0439   -3.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   -5.0751   -3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986   -5.2164   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862   -2.8300    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    1.9485    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    0.5323    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.6568    3.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    2.3818    2.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -0.1755    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    1.0830    2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    2.8395    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    1.6526    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769    0.8997   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    0.5927   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -1.1885    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -0.6841   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -1.1746   -2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -1.5072   -2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9733   -3.8540    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8423   -6.0767    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417   -8.0830    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -8.1587   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3483    1.2829   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6724    4.0493    2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1483    8.4237    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055    6.3938   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 13  2  1  0  0  0  0
 33 27  1  0  0  0  0
 48 37  1  0  0  0  0
 10  5  1  0  0  0  0
 45 40  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  2 53  1  1  0  0  0
  6 54  1  0  0  0  0
  7 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  0  0  0  0
 11 58  1  0  0  0  0
 13 59  1  6  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 32 77  1  0  0  0  0
 34 78  1  0  0  0  0
 37 79  1  6  0  0  0
 41 80  1  0  0  0  0
 42 81  1  0  0  0  0
 43 82  1  0  0  0  0
 44 83  1  0  0  0  0
 46 84  1  0  0  0  0
 48 85  1  6  0  0  0
 49 86  1  0  0  0  0
 49 87  1  0  0  0  0
 49 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022748

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C([H])=C1C1=N[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N(C(=O)[C@@]2([H])N=C(O[C@]2([H])C([H])([H])[H])C2=C([H])C([H])=C([H])C([H])=C2O[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C2=C([H])C([H])=C([H])C(O[H])=C2O[H])[C@@]([H])(O1)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H39N5O9/c1-20-28(38-33(48-20)22-10-3-5-13-25(22)41)32(46)37-17-9-19-40(18-8-16-36-31(45)24-12-7-15-27(43)30(24)44)35(47)29-21(2)49-34(39-29)23-11-4-6-14-26(23)42/h3-7,10-15,20-21,28-29,41-44H,8-9,16-19H2,1-2H3,(H,36,45)(H,37,46)/t20-,21+,28+,29-/m0/s1

> <INCHI_KEY>
CYQRDZPBFHTFJZ-UHFFFAOYSA-N

> <FORMULA>
C35H39N5O9

> <MOLECULAR_WEIGHT>
673.723

> <EXACT_MASS>
673.274777856

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
71.29782715177433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxy-N-(3-{1-[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-N-(3-{[(4R,5S)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido}propyl)formamido}propyl)benzamide

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
4.447280189666668

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.062249167601065

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.301933106539034

> <JCHEM_PKA_STRONGEST_BASIC>
0.30483007413715935

> <JCHEM_POLAR_SURFACE_AREA>
202.60999999999996

> <JCHEM_REFRACTIVITY>
179.25539999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-N-(3-{1-[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-N-(3-{[(4R,5S)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido}propyl)formamido}propyl)benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    8.1225    1.0787    1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8361    0.2885    1.8307 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9698   -0.8943    1.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377   -0.9833    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583   -2.1320   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -2.0933   -1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514   -3.1147   -2.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -4.2627   -2.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731   -4.3496   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   -3.2870   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5004   -3.4340    0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    0.0681    0.1703 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335    1.0164    1.1167 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6410    1.3270    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    1.8845    3.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056    1.0000    1.7343 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697    1.3112    2.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    0.9212    2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    1.7630    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    1.5644    0.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    0.6428   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -0.7669   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -1.5850   -1.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110   -2.9553   -1.4867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -3.2983   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014   -2.3403   -0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -4.6162   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -4.7466   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529   -5.9772    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -7.0800    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -6.9857   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -8.1072   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -5.7367   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057   -5.6721   -1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    2.3092    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    3.1077    1.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906    2.3082   -0.0435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9502    3.0387    0.7251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149    4.2265    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0067    5.2709    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7798    5.0139    1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6367    5.9316    2.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885    7.1708    1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0542    7.4570    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1649    6.5073    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    6.8631   -1.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996    4.3500   -0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472    3.0149   -1.3808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2124    2.6028   -2.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8491    0.7621    2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9374    2.1754    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    0.8354    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6020    0.0954    2.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -1.1702   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -3.0439   -3.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   -5.0751   -3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986   -5.2164   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862   -2.8300    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    1.9485    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    0.5323    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.6568    3.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    2.3818    2.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -0.1755    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    1.0830    2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    2.8395    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    1.6526    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769    0.8997   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    0.5927   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -1.1885    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -0.6841   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -1.1746   -2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -1.5072   -2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -3.6790   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733   -3.8540    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8423   -6.0767    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417   -8.0830    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -8.1587   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -6.4113   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    1.2829   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6724    4.0493    2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2313    5.7048    3.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4911    7.8822    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1483    8.4237    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055    6.3938   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    3.0892   -1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473    2.5489   -3.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870    1.5859   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0935    3.2924   -2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  4 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 20 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 39 47  1  0
 47 48  1  0
 48 49  1  0
 13  2  1  0
 33 27  1  0
 48 37  1  0
 10  5  1  0
 45 40  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  1
  6 54  1  0
  7 55  1  0
  8 56  1  0
  9 57  1  0
 11 58  1  0
 13 59  1  6
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 32 77  1  0
 34 78  1  0
 37 79  1  6
 41 80  1  0
 42 81  1  0
 43 82  1  0
 44 83  1  0
 46 84  1  0
 48 85  1  6
 49 86  1  0
 49 87  1  0
 49 88  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       8.123   1.079   1.677  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.836   0.289   1.831  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.970  -0.894   1.085  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.938  -0.983   0.176  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.658  -2.132  -0.691  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.569  -2.093  -1.568  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.251  -3.115  -2.401  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.005  -4.263  -2.420  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.073  -4.350  -1.587  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.401  -3.287  -0.723  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.500  -3.434   0.102  0.00  0.00           O+0
HETATM   12  N   UNK     0       5.229   0.068   0.170  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.734   1.016   1.117  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.641   1.327   2.061  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.912   1.885   3.152  0.00  0.00           O+0
HETATM   16  N   UNK     0       3.306   1.000   1.734  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.270   1.311   2.692  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.926   0.921   2.076  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.722   1.763   0.870  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.525   1.564   0.157  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.578   0.643  -0.934  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.985  -0.767  -0.504  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.968  -1.585  -1.773  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.311  -2.955  -1.487  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.561  -3.298  -0.959  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.401  -2.340  -0.744  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.061  -4.616  -0.611  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.350  -4.747  -0.103  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.853  -5.977   0.231  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.070  -7.080   0.058  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.802  -6.986  -0.439  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.016  -8.107  -0.611  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.283  -5.737  -0.781  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.006  -5.672  -1.276  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.643   2.309   0.545  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.497   3.108   1.545  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.991   2.308  -0.044  0.00  0.00           C+0
HETATM   38  N   UNK     0      -3.950   3.039   0.725  0.00  0.00           N+0
HETATM   39  C   UNK     0      -4.115   4.226   0.205  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.007   5.271   0.697  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.780   5.014   1.842  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.637   5.932   2.361  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.789   7.171   1.780  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.054   7.457   0.665  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.165   6.507   0.126  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.456   6.863  -1.001  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.300   4.350  -0.906  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.047   3.015  -1.381  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.212   2.603  -2.216  0.00  0.00           C+0
HETATM   50  H   UNK     0       8.849   0.762   2.442  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.937   2.175   1.671  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.535   0.835   0.677  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.602   0.095   2.899  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.969  -1.170  -1.547  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.398  -3.044  -3.065  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.718  -5.075  -3.110  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.699  -5.216  -1.555  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.886  -2.830   0.759  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.110   1.948   0.614  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.089   0.532   0.814  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.425   0.657   3.594  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.251   2.382   2.962  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.023  -0.176   1.834  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.169   1.083   2.875  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.801   2.840   1.226  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.594   1.653   0.192  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.277   0.900  -1.748  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.428   0.593  -1.458  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.373  -1.188   0.286  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.009  -0.684  -0.124  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.743  -1.175  -2.480  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.005  -1.507  -2.281  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.585  -3.679  -1.691  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.973  -3.854   0.033  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.842  -6.077   0.621  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.442  -8.083   0.316  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.089  -8.159  -0.960  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.375  -6.411  -1.433  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.348   1.283  -0.186  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.672   4.049   2.309  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.231   5.705   3.260  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.491   7.882   2.231  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.148   8.424   0.180  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.805   6.394  -1.539  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.098   3.089  -1.907  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.947   2.549  -3.288  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.587   1.586  -1.897  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.093   3.292  -2.085  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3   13   53                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7   54                                                  
CONECT    7    6    8   55                                                  
CONECT    8    7    9   56                                                  
CONECT    9    8   10   57                                                  
CONECT   10    9   11    5                                                  
CONECT   11   10   58                                                       
CONECT   12    4   13                                                       
CONECT   13   12   14    2   59                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   60                                                  
CONECT   17   16   18   61   62                                             
CONECT   18   17   19   63   64                                             
CONECT   19   18   20   65   66                                             
CONECT   20   19   21   35                                                  
CONECT   21   20   22   67   68                                             
CONECT   22   21   23   69   70                                             
CONECT   23   22   24   71   72                                             
CONECT   24   23   25   73                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29   74                                                  
CONECT   29   28   30   75                                                  
CONECT   30   29   31   76                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   77                                                       
CONECT   33   31   34   27                                                  
CONECT   34   33   78                                                       
CONECT   35   20   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   48   79                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   80                                                  
CONECT   42   41   43   81                                                  
CONECT   43   42   44   82                                                  
CONECT   44   43   45   83                                                  
CONECT   45   44   46   40                                                  
CONECT   46   45   84                                                       
CONECT   47   39   48                                                       
CONECT   48   47   49   37   85                                             
CONECT   49   48   86   87   88                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   11                                                            
CONECT   59   13                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   32                                                            
CONECT   78   34                                                            
CONECT   79   37                                                            
CONECT   80   41                                                            
CONECT   81   42                                                            
CONECT   82   43                                                            
CONECT   83   44                                                            
CONECT   84   46                                                            
CONECT   85   48                                                            
CONECT   86   49                                                            
CONECT   87   49                                                            
CONECT   88   49                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  184    0
END

RDKit          3D

88 92  0  0  0  0  0  0  0  0999 V2000
    8.1225    1.0787    1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8361    0.2885    1.8307 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9698   -0.8943    1.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377   -0.9833    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583   -2.1320   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -2.0933   -1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514   -3.1147   -2.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -4.2627   -2.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731   -4.3496   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   -3.2870   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5004   -3.4340    0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    0.0681    0.1703 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335    1.0164    1.1167 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6410    1.3270    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    1.8845    3.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056    1.0000    1.7343 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697    1.3112    2.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    0.9212    2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    1.7630    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8014    2.8395    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2769    0.8997   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    0.5927   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7430   -1.1746   -2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  1
  6 54  1  0
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 49 87  1  0
 49 88  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-(3-(2,3-Dihydroxybenzamido)propyl)--1,3-bis(2-(2-hydroxyphenyl)-5-methyl-2-oxazoline-4-carboxamido)propane	MeSH
2,3-Dihydroxy-N-(3-{n-[3-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)propyl]-1-[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido}propyl)benzene-1-carboximidate	Generator

Chemical Formula

C₃₅H₃₉N₅O₉

Average Mass

673.7230 Da

Monoisotopic Mass

673.27478 Da

IUPAC Name

2,3-dihydroxy-N-(3-{1-[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-N-(3-{[(4R,5S)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido}propyl)formamido}propyl)benzamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(=NC1C(=O)NCCCN(CCCNC(=O)C1=C(O)C(O)=CC=C1)C(=O)C1N=C(OC1C)C1=CC=CC=C1O)C1=CC=CC=C1O

InChI Identifier

InChI=1S/C35H39N5O9/c1-20-28(38-33(48-20)22-10-3-5-13-25(22)41)32(46)37-17-9-19-40(18-8-16-36-31(45)24-12-7-15-27(43)30(24)44)35(47)29-21(2)49-34(39-29)23-11-4-6-14-26(23)42/h3-7,10-15,20-21,28-29,41-44H,8-9,16-19H2,1-2H3,(H,36,45)(H,37,46)

InChI Key

CYQRDZPBFHTFJZ-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
Vibrio vulnificus	NPAtlas	8148612

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.41	ALOGPS
logP	4.45	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	0.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	202.61 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	179.26 m³·mol⁻¹	ChemAxon
Polarizability	71.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA006880

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444061

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

136845272

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Okujo N, Saito M, Yamamoto S, Yoshida T, Miyoshi S, Shinoda S: Structure of vulnibactin, a new polyamine-containing siderophore from Vibrio vulnificus. Biometals. 1994 Apr;7(2):109-16. doi: 10.1007/BF00140480. [PubMed:8148612 ]

Showing NP-Card for Vulnibactin (NP0022748)

MOL for NP0022748 (Vulnibactin)

3D MOL for NP0022748 (Vulnibactin)

3D SDF for NP0022748 (Vulnibactin)

3D-SDF for NP0022748 (Vulnibactin)

PDB for NP0022748 (Vulnibactin)

3D PDB for NP0022748 (Vulnibactin)

SMILES for NP0022748 (Vulnibactin)

INCHI for NP0022748 (Vulnibactin)

Structure for NP0022748 (Vulnibactin)

3D Structure for NP0022748 (Vulnibactin)