NP-MRD: Showing NP-Card for Divanchrobactin (NP0009259)

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Record Information

Version

2.0

Created at

2020-12-09 06:40:04 UTC

Updated at

2021-07-15 17:02:45 UTC

NP-MRD ID

NP0009259

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Divanchrobactin

Provided By

NPAtlas

Description

Divanchrobactin is found in Vibrio. Divanchrobactin was first documented in 2010 (PMID: 20521785). Based on a literature review very few articles have been published on (2S)-2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-3-{[(2S)-2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-3-hydroxypropanoyl]oxy}propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120313D          

 99100  0  0  0  0            999 V2000
    9.7985    1.5812    2.8508 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176    1.4631    3.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669    0.8310    5.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5352    1.9060    3.5346 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065    2.5590    2.2664 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7342    1.4843    1.3201 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4077    2.1134   -0.0393 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9649    1.0892   -0.9928 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9825    0.0378   -1.1841 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7231   -1.0439   -2.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5921   -1.0464   -2.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363   -2.1247   -2.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017   -2.0422   -1.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8394   -3.0121   -2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5895   -4.0831   -2.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3078   -4.1313   -3.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101   -5.1971   -4.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450   -3.1750   -3.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268   -3.3259   -3.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932    0.4232   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -0.7092   -0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    1.1572   -0.7020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    0.5703   -0.3229 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5528    1.3912    0.7220 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2837    1.0389    1.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    1.2240    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    1.8116   -0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    0.7387    1.2225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1195   -0.7899    1.1966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1179   -1.2124   -0.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    1.2179    0.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    1.4946    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6491    1.3267    2.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7350    2.0215    0.4807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5371    1.9939   -0.9603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6435    2.4715   -1.8225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8750    1.6224   -1.8230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6341    0.3617   -2.2764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4277   -0.7239   -2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1982   -1.0893   -4.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3637   -1.8681   -1.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8441    1.2969    1.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7938   -0.0772    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6700   -0.6716    1.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8762   -0.8138    1.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6460   -2.1618    2.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5933   -2.9770    2.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8339   -2.4615    3.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1362   -1.1381    2.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3984   -0.7246    3.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1293   -0.3616    2.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4635    0.9294    1.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    0.2323   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    0.6676   -2.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.5053   -1.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0454    0.7504    2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3429    2.4503    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7566    1.2561    5.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3940   -0.1362    5.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3438    3.2355    2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    3.0929    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5205    0.6969    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414    1.0156    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3408    2.6231   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459    2.8999    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.4484   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597    0.1262   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1666   -1.2094   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8403   -2.9352   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3544   -4.8365   -3.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662   -5.2529   -4.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828   -2.8594   -3.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320    2.1031   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185   -0.4428    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653    2.4956    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032    1.4544    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.0918    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836   -1.2125    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124   -1.0689    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509   -0.7733   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621    1.3400   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8359    3.1214    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    2.5473   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2855    0.9411   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2613    2.6309   -2.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8823    3.5265   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6408    2.1689   -2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4158    1.5957   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8704   -0.7843   -4.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3714   -1.6376   -4.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1876   -2.4797   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5033   -1.9956   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7477    1.8221    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6533   -2.5849    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3142   -4.0182    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5946   -3.1062    3.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7071    0.1962    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3563    1.3533    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -0.2395   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 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  2  3  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 23 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 18 12  1  0  0  0  0
 51 45  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  3 58  1  0  0  0  0
  3 59  1  0  0  0  0
  5 60  1  0  0  0  0
  5 61  1  0  0  0  0
  6 62  1  0  0  0  0
  6 63  1  0  0  0  0
  7 64  1  0  0  0  0
  7 65  1  0  0  0  0
  8 66  1  6  0  0  0
  9 67  1  0  0  0  0
 13 68  1  0  0  0  0
 14 69  1  0  0  0  0
 15 70  1  0  0  0  0
 17 71  1  0  0  0  0
 19 72  1  0  0  0  0
 22 73  1  0  0  0  0
 23 74  1  1  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 28 77  1  1  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 81  1  0  0  0  0
 34 82  1  1  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 42 93  1  0  0  0  0
 46 94  1  0  0  0  0
 47 95  1  0  0  0  0
 48 96  1  0  0  0  0
 50 97  1  0  0  0  0
 52 98  1  0  0  0  0
 55 99  1  0  0  0  0
M  END

     RDKit          3D

 99100  0  0  0  0  0  0  0  0999 V2000
    9.7985    1.5812    2.8508 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176    1.4631    3.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669    0.8310    5.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5352    1.9060    3.5346 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065    2.5590    2.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342    1.4843    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4077    2.1134   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649    1.0892   -0.9928 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9825    0.0378   -1.1841 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7231   -1.0439   -2.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5921   -1.0464   -2.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363   -2.1247   -2.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017   -2.0422   -1.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8394   -3.0121   -2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5895   -4.0831   -2.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3078   -4.1313   -3.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101   -5.1971   -4.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450   -3.1750   -3.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268   -3.3259   -3.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932    0.4232   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -0.7092   -0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    1.1572   -0.7020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    0.5703   -0.3229 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5528    1.3912    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837    1.0389    1.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    1.2240    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    1.8116   -0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    0.7387    1.2225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1195   -0.7899    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -1.2124   -0.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    1.2179    0.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    1.4946    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6491    1.3267    2.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7350    2.0215    0.4807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5371    1.9939   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6435    2.4715   -1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8750    1.6224   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6341    0.3617   -2.2764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4277   -0.7239   -2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1982   -1.0893   -4.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3637   -1.8681   -1.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8441    1.2969    1.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7938   -0.0772    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6700   -0.6716    1.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8762   -0.8138    1.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6460   -2.1618    2.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5933   -2.9770    2.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120313D          

 99100  0  0  0  0            999 V2000
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 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 23 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 18 12  1  0  0  0  0
 51 45  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  3 58  1  0  0  0  0
  3 59  1  0  0  0  0
  5 60  1  0  0  0  0
  5 61  1  0  0  0  0
  6 62  1  0  0  0  0
  6 63  1  0  0  0  0
  7 64  1  0  0  0  0
  7 65  1  0  0  0  0
  8 66  1  6  0  0  0
  9 67  1  0  0  0  0
 13 68  1  0  0  0  0
 14 69  1  0  0  0  0
 15 70  1  0  0  0  0
 17 71  1  0  0  0  0
 19 72  1  0  0  0  0
 22 73  1  0  0  0  0
 23 74  1  1  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 28 77  1  1  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 81  1  0  0  0  0
 34 82  1  1  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 42 93  1  0  0  0  0
 46 94  1  0  0  0  0
 47 95  1  0  0  0  0
 48 96  1  0  0  0  0
 50 97  1  0  0  0  0
 52 98  1  0  0  0  0
 55 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009259

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N10O13/c33-31(34)37-11-3-7-17(39-25(48)15-5-1-9-21(44)23(15)46)27(50)41-19(13-43)30(54)55-14-20(29(52)53)42-28(51)18(8-4-12-38-32(35)36)40-26(49)16-6-2-10-22(45)24(16)47/h1-2,5-6,9-10,17-20,43-47H,3-4,7-8,11-14H2,(H,39,48)(H,40,49)(H,41,50)(H,42,51)(H,52,53)(H4,33,34,37)(H4,35,36,38)/t17-,18-,19+,20+/m1/s1

> <INCHI_KEY>
YEDLPYZUUMOKKH-ZRNYENFQSA-N

> <FORMULA>
C32H44N10O13

> <MOLECULAR_WEIGHT>
776.761

> <EXACT_MASS>
776.308931517

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
76.90356110014181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-hydroxypropanoyl]oxy}propanoic acid

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-6.304120404214818

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.979513553222329

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7342635401187305

> <JCHEM_PKA_STRONGEST_BASIC>
10.99716911449442

> <JCHEM_POLAR_SURFACE_AREA>
409.94999999999993

> <JCHEM_REFRACTIVITY>
189.6028

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-hydroxypropanoyl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99100  0  0  0  0  0  0  0  0999 V2000
    9.7985    1.5812    2.8508 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176    1.4631    3.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669    0.8310    5.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5352    1.9060    3.5346 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065    2.5590    2.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342    1.4843    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4077    2.1134   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649    1.0892   -0.9928 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9825    0.0378   -1.1841 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7231   -1.0439   -2.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5921   -1.0464   -2.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363   -2.1247   -2.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017   -2.0422   -1.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8394   -3.0121   -2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5895   -4.0831   -2.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3078   -4.1313   -3.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101   -5.1971   -4.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450   -3.1750   -3.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268   -3.3259   -3.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932    0.4232   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -0.7092   -0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    1.1572   -0.7020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    0.5703   -0.3229 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5528    1.3912    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837    1.0389    1.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    1.2240    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    1.8116   -0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    0.7387    1.2225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1195   -0.7899    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -1.2124   -0.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    1.2179    0.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    1.4946    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6491    1.3267    2.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7350    2.0215    0.4807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5371    1.9939   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6435    2.4715   -1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8750    1.6224   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6341    0.3617   -2.2764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4277   -0.7239   -2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1982   -1.0893   -4.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3637   -1.8681   -1.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8441    1.2969    1.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7938   -0.0772    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6700   -0.6716    1.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8762   -0.8138    1.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6460   -2.1618    2.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5933   -2.9770    2.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8339   -2.4615    3.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1362   -1.1381    2.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3984   -0.7246    3.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1293   -0.3616    2.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4635    0.9294    1.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    0.2323   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    0.6676   -2.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.5053   -1.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0454    0.7504    2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3429    2.4503    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7566    1.2561    5.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3940   -0.1362    5.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3438    3.2355    2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    3.0929    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5205    0.6969    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414    1.0156    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3408    2.6231   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459    2.8999    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.4484   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597    0.1262   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1666   -1.2094   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8403   -2.9352   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3544   -4.8365   -3.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662   -5.2529   -4.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828   -2.8594   -3.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320    2.1031   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185   -0.4428    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653    2.4956    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032    1.4544    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.0918    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836   -1.2125    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124   -1.0689    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509   -0.7733   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621    1.3400   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8359    3.1214    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    2.5473   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2855    0.9411   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2613    2.6309   -2.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8823    3.5265   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6408    2.1689   -2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4158    1.5957   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8704   -0.7843   -4.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3714   -1.6376   -4.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1876   -2.4797   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5033   -1.9956   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7477    1.8221    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6533   -2.5849    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3142   -4.0182    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5946   -3.1062    3.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7071    0.1962    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3563    1.3533    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -0.2395   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
  8 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 34 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 23 53  1  0
 53 54  2  0
 53 55  1  0
 18 12  1  0
 51 45  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  3 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  6
  9 67  1  0
 13 68  1  0
 14 69  1  0
 15 70  1  0
 17 71  1  0
 19 72  1  0
 22 73  1  0
 23 74  1  1
 24 75  1  0
 24 76  1  0
 28 77  1  1
 29 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 34 82  1  1
 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  0
 46 94  1  0
 47 95  1  0
 48 96  1  0
 50 97  1  0
 52 98  1  0
 55 99  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  N   UNK     0       9.799   1.581   2.851  0.00  0.00           N+0
HETATM    2  C   UNK     0       8.718   1.463   3.792  0.00  0.00           C+0
HETATM    3  N   UNK     0       8.967   0.831   5.030  0.00  0.00           N+0
HETATM    4  N   UNK     0       7.535   1.906   3.535  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.207   2.559   2.266  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.734   1.484   1.320  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.408   2.113  -0.039  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.965   1.089  -0.993  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.982   0.038  -1.184  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.723  -1.044  -2.070  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.592  -1.046  -2.634  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.636  -2.125  -2.362  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.902  -2.042  -1.810  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.839  -3.012  -2.094  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.589  -4.083  -2.913  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.308  -4.131  -3.448  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.010  -5.197  -4.286  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.345  -3.175  -3.183  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.127  -3.326  -3.759  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.693   0.423  -0.526  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.642  -0.709  -0.024  0.00  0.00           O+0
HETATM   22  N   UNK     0       3.495   1.157  -0.702  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.210   0.570  -0.323  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.553   1.391   0.722  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.284   1.039   1.163  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.937   1.224   0.559  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.993   1.812  -0.550  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.140   0.739   1.222  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.119  -0.790   1.197  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.118  -1.212  -0.109  0.00  0.00           O+0
HETATM   31  N   UNK     0      -3.333   1.218   0.513  0.00  0.00           N+0
HETATM   32  C   UNK     0      -4.521   1.495   1.204  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.649   1.327   2.454  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.735   2.022   0.481  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.537   1.994  -0.960  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.644   2.471  -1.823  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.875   1.622  -1.823  0.00  0.00           C+0
HETATM   38  N   UNK     0      -7.634   0.362  -2.276  0.00  0.00           N+0
HETATM   39  C   UNK     0      -7.428  -0.724  -2.658  0.00  0.00           C+0
HETATM   40  N   UNK     0      -7.198  -1.089  -4.060  0.00  0.00           N+0
HETATM   41  N   UNK     0      -7.364  -1.868  -1.757  0.00  0.00           N+0
HETATM   42  N   UNK     0      -6.844   1.297   1.018  0.00  0.00           N+0
HETATM   43  C   UNK     0      -6.794  -0.077   1.358  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.670  -0.672   1.153  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.876  -0.814   1.899  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.646  -2.162   2.231  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.593  -2.977   2.791  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.834  -2.462   3.046  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.136  -1.138   2.744  0.00  0.00           C+0
HETATM   50  O   UNK     0     -11.398  -0.725   3.036  0.00  0.00           O+0
HETATM   51  C   UNK     0      -9.129  -0.362   2.175  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.463   0.929   1.884  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.502   0.232  -1.539  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.002   0.668  -2.651  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.356  -0.505  -1.700  0.00  0.00           O+0
HETATM   56  H   UNK     0      10.045   0.750   2.253  0.00  0.00           H+0
HETATM   57  H   UNK     0      10.343   2.450   2.736  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.757   1.256   5.950  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.394  -0.136   5.029  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.344   3.236   2.513  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.067   3.093   1.843  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.521   0.697   1.213  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.841   1.016   1.781  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.341   2.623  -0.367  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.646   2.900   0.167  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.654   1.448  -2.020  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.860   0.126  -0.670  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.167  -1.209  -1.152  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.840  -2.935  -1.646  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.354  -4.837  -3.125  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.066  -5.253  -4.683  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.283  -2.859  -3.763  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.532   2.103  -1.102  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.418  -0.443   0.182  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.565   2.496   0.399  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.203   1.454   1.658  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.217   1.092   2.254  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.884  -1.212   1.849  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.112  -1.069   1.628  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.751  -0.773  -0.700  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.262   1.340  -0.496  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.836   3.121   0.854  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.575   2.547  -1.270  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.285   0.941  -1.345  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.261   2.631  -2.876  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.882   3.527  -1.461  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.641   2.169  -2.502  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.416   1.596  -0.834  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.870  -0.784  -4.773  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.371  -1.638  -4.282  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.188  -2.480  -1.724  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.503  -1.996  -1.204  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.748   1.822   1.210  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.653  -2.585   2.028  0.00  0.00           H+0
HETATM   95  H   UNK     0      -8.314  -4.018   3.008  0.00  0.00           H+0
HETATM   96  H   UNK     0     -10.595  -3.106   3.499  0.00  0.00           H+0
HETATM   97  H   UNK     0     -11.707   0.196   2.865  0.00  0.00           H+0
HETATM   98  H   UNK     0     -10.356   1.353   2.067  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.326  -0.240  -2.379  0.00  0.00           H+0
CONECT    1    2   56   57                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   58   59                                                  
CONECT    4    2    5                                                       
CONECT    5    4    6   60   61                                             
CONECT    6    5    7   62   63                                             
CONECT    7    6    8   64   65                                             
CONECT    8    7    9   20   66                                             
CONECT    9    8   10   67                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14   68                                                  
CONECT   14   13   15   69                                                  
CONECT   15   14   16   70                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   71                                                       
CONECT   18   16   19   12                                                  
CONECT   19   18   72                                                       
CONECT   20    8   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   73                                                  
CONECT   23   22   24   53   74                                             
CONECT   24   23   25   75   76                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   31   77                                             
CONECT   29   28   30   78   79                                             
CONECT   30   29   80                                                       
CONECT   31   28   32   81                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   42   82                                             
CONECT   35   34   36   83   84                                             
CONECT   36   35   37   85   86                                             
CONECT   37   36   38   87   88                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   89   90                                                  
CONECT   41   39   91   92                                                  
CONECT   42   34   43   93                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   51                                                  
CONECT   46   45   47   94                                                  
CONECT   47   46   48   95                                                  
CONECT   48   47   49   96                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   97                                                       
CONECT   51   49   52   45                                                  
CONECT   52   51   98                                                       
CONECT   53   23   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   99                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    9                                                            
CONECT   68   13                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   17                                                            
CONECT   72   19                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   48                                                            
CONECT   97   50                                                            
CONECT   98   52                                                            
CONECT   99   55                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  200    0
END

RDKit          3D

99100  0  0  0  0  0  0  0  0999 V2000
    9.7985    1.5812    2.8508 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176    1.4631    3.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669    0.8310    5.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5352    1.9060    3.5346 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065    2.5590    2.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342    1.4843    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4077    2.1134   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649    1.0892   -0.9928 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9825    0.0378   -1.1841 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7231   -1.0439   -2.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5921   -1.0464   -2.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363   -2.1247   -2.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017   -2.0422   -1.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8394   -3.0121   -2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5895   -4.0831   -2.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3078   -4.1313   -3.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101   -5.1971   -4.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450   -3.1750   -3.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268   -3.3259   -3.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932    0.4232   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -0.7092   -0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    1.1572   -0.7020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    0.5703   -0.3229 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5528    1.3912    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837    1.0389    1.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    1.2240    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    1.8116   -0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    0.7387    1.2225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1195   -0.7899    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -1.2124   -0.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    1.2179    0.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    1.4946    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6491    1.3267    2.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7350    2.0215    0.4807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5371    1.9939   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6435    2.4715   -1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8750    1.6224   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6341    0.3617   -2.2764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4277   -0.7239   -2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1982   -1.0893   -4.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3637   -1.8681   -1.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8441    1.2969    1.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7938   -0.0772    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6700   -0.6716    1.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8762   -0.8138    1.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6460   -2.1618    2.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5933   -2.9770    2.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8339   -2.4615    3.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1362   -1.1381    2.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3984   -0.7246    3.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1293   -0.3616    2.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4635    0.9294    1.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    0.2323   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    0.6676   -2.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.5053   -1.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0454    0.7504    2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3429    2.4503    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7566    1.2561    5.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3940   -0.1362    5.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3438    3.2355    2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    3.0929    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5205    0.6969    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414    1.0156    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3408    2.6231   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459    2.8999    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.4484   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597    0.1262   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1666   -1.2094   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8403   -2.9352   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3544   -4.8365   -3.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662   -5.2529   -4.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828   -2.8594   -3.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320    2.1031   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185   -0.4428    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653    2.4956    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032    1.4544    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.0918    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836   -1.2125    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124   -1.0689    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509   -0.7733   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621    1.3400   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8359    3.1214    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    2.5473   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2855    0.9411   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2613    2.6309   -2.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8823    3.5265   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6408    2.1689   -2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4158    1.5957   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8704   -0.7843   -4.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3714   -1.6376   -4.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1876   -2.4797   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5033   -1.9956   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7477    1.8221    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6533   -2.5849    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3142   -4.0182    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5946   -3.1062    3.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7071    0.1962    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3563    1.3533    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -0.2395   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  8 20  1  0
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 51 45  1  0
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  1 57  1  0
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  8 66  1  6
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 48 96  1  0
 50 97  1  0
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 55 99  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-3-{[(2S)-2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-3-hydroxypropanoyl]oxy}propanoate	Generator

Chemical Formula

C₃₂H₄₄N₁₀O₁₃

Average Mass

776.7610 Da

Monoisotopic Mass

776.30893 Da

IUPAC Name

(2S)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-hydroxypropanoyl]oxy}propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

NC(N)=NCCC[C@@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)N[C@@H](CO)C(=O)OC[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C1=C(O)C(O)=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C32H44N10O13/c33-31(34)37-11-3-7-17(39-25(48)15-5-1-9-21(44)23(15)46)27(50)41-19(13-43)30(54)55-14-20(29(52)53)42-28(51)18(8-4-12-38-32(35)36)40-26(49)16-6-2-10-22(45)24(16)47/h1-2,5-6,9-10,17-20,43-47H,3-4,7-8,11-14H2,(H,39,48)(H,40,49)(H,41,50)(H,42,51)(H,52,53)(H4,33,34,37)(H4,35,36,38)/t17-,18-,19+,20+/m1/s1

InChI Key

YEDLPYZUUMOKKH-ZRNYENFQSA-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	NPAtlas	20521785

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.57	ALOGPS
logP	-6.3	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.73	ChemAxon
pKa (Strongest Basic)	11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	409.95 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	189.6 m³·mol⁻¹	ChemAxon
Polarizability	76.9 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

NPA019471

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25032431

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46849169

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sandy M, Han A, Blunt J, Munro M, Haygood M, Butler A: Vanchrobactin and anguibactin siderophores produced by Vibrio sp. DS40M4. J Nat Prod. 2010 Jun 25;73(6):1038-43. doi: 10.1021/np900750g. [PubMed:20521785 ]

Showing NP-Card for Divanchrobactin (NP0009259)

MOL for NP0009259 (Divanchrobactin)

3D MOL for NP0009259 (Divanchrobactin)

3D SDF for NP0009259 (Divanchrobactin)

3D-SDF for NP0009259 (Divanchrobactin)

PDB for NP0009259 (Divanchrobactin)

3D PDB for NP0009259 (Divanchrobactin)

SMILES for NP0009259 (Divanchrobactin)

INCHI for NP0009259 (Divanchrobactin)

Structure for NP0009259 (Divanchrobactin)

3D Structure for NP0009259 (Divanchrobactin)