NP-MRD: Showing NP-Card for Albicidin (NP0013731)

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Record Information

Version

1.0

Created at

2021-01-05 23:00:31 UTC

Updated at

2021-07-15 17:15:18 UTC

NP-MRD ID

NP0013731

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Albicidin

Provided By

NPAtlas

Description

Albicidin is found in Xanthomonas albilineans. It was first documented in 2015 (PMID: 25599532). Based on a literature review very few articles have been published on 4-{[(4-{4-[(2S)-3-cyano-2-({4-[(2E)-3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106583D          

100104  0  0  0  0            999 V2000
   -7.3373    1.2083    1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6873   -0.1162    1.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9132   -0.1828    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9357    0.0568   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6768    0.3215   -1.4507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3940    0.8148   -2.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0584    1.1911   -3.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8971    0.9803   -2.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4645    1.9658   -3.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    2.4243   -3.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    1.9555   -2.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    2.5515   -2.5857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    3.4506   -2.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    4.2658   -3.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    3.2911   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    3.8021   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809    3.2561    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    2.3057    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    1.5155    2.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    0.0941    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439   -0.1425    0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -1.0407    2.6603 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7230   -0.5918    4.0640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6337   -1.7860    4.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -2.7447    5.6035 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -1.9483    2.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -3.2685    1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -4.1408    1.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -3.4495    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -3.3793   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -3.1605   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4323   -3.0360    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071   -2.4123    0.0651 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -2.6227    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0904   -3.4583    1.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -1.7493    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235   -2.0014    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9102   -0.8202   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    0.1188   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    1.4286   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2957    2.4644   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6756    2.1865   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5142    3.2439   -2.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    0.9282   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2588   -0.1237   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504   -3.1211    1.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -3.3377    2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    1.8853   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510    2.4399   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    0.9544   -2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    0.3944   -1.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339   -0.7818   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637    0.5034   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2889   -0.5052   -1.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1454   -0.0075   -1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3071   -0.2951   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2763   -0.5330    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4458   -0.8238    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5264   -1.0286    2.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6728   -0.8747    0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0482   -0.4675    1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9795   -0.7001    2.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9804    1.1316    2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2601    1.8503    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5567    1.6300    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8700    0.1143   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1527    2.3721   -4.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748    3.1831   -4.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    1.9133   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048    4.5203   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    3.6014    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    1.8387    3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -1.5355    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084   -0.1124    4.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.1261    4.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -1.3832    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -3.4811   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6862   -3.0988   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6415   -1.7718   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8065   -1.0653    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9699   -2.7525    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0659   -2.4675    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9562   -0.6822   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3966    1.6244   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9755    3.4608   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9109    3.7810   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1799    0.6872   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6364   -1.1158   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0246   -3.0279    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -3.4187    3.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    1.1952   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841    2.1073   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -1.3197   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267   -0.4704   -2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -1.4947   -2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590   -0.8876   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2333    0.1653   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2632   -0.3384   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3667   -1.5665    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1005   -0.6599    3.1885 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 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  3  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
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 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 32 46  1  0  0  0  0
 46 47  2  0  0  0  0
 18 48  1  0  0  0  0
 48 49  2  0  0  0  0
 11 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  2  0  0  0  0
 53 54  1  0  0  0  0
  4 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 57 61  2  0  0  0  0
 61 62  1  0  0  0  0
 61  3  1  0  0  0  0
 53  8  1  0  0  0  0
 49 15  1  0  0  0  0
 47 29  1  0  0  0  0
 45 39  1  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  1 65  1  0  0  0  0
  5 66  1  0  0  0  0
  9 67  1  0  0  0  0
 10 68  1  0  0  0  0
 12 69  1  0  0  0  0
 16 70  1  0  0  0  0
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 56 98  1  0  0  0  0
 60 99  1  0  0  0  0
 62100  1  0  0  0  0
M  END

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
   -7.3373    1.2083    1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6873   -0.1162    1.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9132   -0.1828    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9357    0.0568   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6768    0.3215   -1.4507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3940    0.8148   -2.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0584    1.1911   -3.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8971    0.9803   -2.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4645    1.9658   -3.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    2.4243   -3.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    1.9555   -2.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    2.5515   -2.5857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    3.4506   -2.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    4.2658   -3.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    3.2911   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    3.8021   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809    3.2561    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    2.3057    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    1.5155    2.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    0.0941    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3816   -1.0407    2.6603 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7230   -0.5918    4.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -1.7860    4.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4668   -3.1605   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4323   -3.0360    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071   -2.4123    0.0651 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -2.6227    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0904   -3.4583    1.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -1.7493    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235   -2.0014    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9102   -0.8202   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    0.1188   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    1.4286   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2957    2.4644   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6756    2.1865   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5142    3.2439   -2.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042106583D          

100104  0  0  0  0            999 V2000
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 51 52  1  0  0  0  0
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  4 55  1  0  0  0  0
 55 56  2  0  0  0  0
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 57 61  2  0  0  0  0
 61 62  1  0  0  0  0
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 53  8  1  0  0  0  0
 49 15  1  0  0  0  0
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 56 98  1  0  0  0  0
 60 99  1  0  0  0  0
 62100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013731

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C(OC([H])([H])[H])=C(N([H])C(=O)C2=C([H])C([H])=C(N([H])C(=O)C3=C([H])C([H])=C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])C([H])=C(N([H])C(=O)C(=C(/[H])C5=C([H])C([H])=C(O[H])C([H])=C5[H])\C([H])([H])[H])C([H])=C4[H])C([H])([H])C#N)C([H])=C3[H])C(OC([H])([H])[H])=C2O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H38N6O12/c1-23(22-24-4-14-29(51)15-5-24)39(54)46-27-10-6-26(7-11-27)41(56)50-34(20-21-45)43(58)47-28-12-8-25(9-13-28)40(55)48-32-18-16-30(35(52)37(32)61-2)42(57)49-33-19-17-31(44(59)60)36(53)38(33)62-3/h4-19,22,34,51-53H,20H2,1-3H3,(H,46,54)(H,47,58)(H,48,55)(H,49,57)(H,50,56)(H,59,60)/b23-22+/t34-/m0/s1

> <INCHI_KEY>
NZSWNNDHPOTJNH-VEJILBAHSA-N

> <FORMULA>
C44H38N6O12

> <MOLECULAR_WEIGHT>
842.818

> <EXACT_MASS>
842.254770688

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
86.42751676097745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-{4-[(2S)-3-cyano-2-({4-[(2E)-3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxybenzamido)-2-hydroxy-3-methoxybenzoic acid

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
5.202755434999999

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.187247292249276

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.659147729524747

> <JCHEM_PKA_STRONGEST_BASIC>
-5.423695775381117

> <JCHEM_POLAR_SURFACE_AREA>
285.73999999999995

> <JCHEM_REFRACTIVITY>
230.73219999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-{4-[(2S)-3-cyano-2-({4-[(2E)-3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxybenzamido)-2-hydroxy-3-methoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
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 53  8  1  0
 49 15  1  0
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 54 96  1  0
 55 97  1  0
 56 98  1  0
 60 99  1  0
 62100  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      -7.337   1.208   1.702  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.687  -0.116   1.262  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.913  -0.183   0.598  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.936   0.057  -0.793  0.00  0.00           C+0
HETATM    5  N   UNK     0      -7.677   0.322  -1.451  0.00  0.00           N+0
HETATM    6  C   UNK     0      -7.394   0.815  -2.684  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.058   1.191  -3.673  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.897   0.980  -2.946  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.465   1.966  -3.841  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.163   2.424  -3.806  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.214   1.956  -2.907  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.021   2.551  -2.586  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.041   3.451  -2.809  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.657   4.266  -3.539  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.102   3.291  -1.498  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.846   3.802  -0.414  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.481   3.256   0.844  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.540   2.306   0.865  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.514   1.516   2.102  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.442   0.094   1.742  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.444  -0.143   0.479  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.382  -1.041   2.660  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.723  -0.592   4.064  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.634  -1.786   4.926  0.00  0.00           C+0
HETATM   25  N   UNK     0       0.538  -2.745   5.604  0.00  0.00           N+0
HETATM   26  N   UNK     0       1.339  -1.948   2.136  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.484  -3.268   1.730  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.659  -4.141   1.741  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.928  -3.450   1.227  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.143  -3.379  -0.113  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.467  -3.160  -0.565  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.432  -3.036   0.389  0.00  0.00           C+0
HETATM   33  N   UNK     0       6.707  -2.412   0.065  0.00  0.00           N+0
HETATM   34  C   UNK     0       7.886  -2.623   0.761  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.090  -3.458   1.691  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.046  -1.749   0.407  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.323  -2.001   1.125  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.910  -0.820  -0.483  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.942   0.119  -0.916  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.485   1.429  -1.146  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.296   2.464  -1.520  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.676   2.187  -1.681  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.514   3.244  -2.062  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.104   0.928  -1.460  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.259  -0.124  -1.077  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.250  -3.121   1.758  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.919  -3.338   2.153  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.222   1.885  -0.238  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.851   2.440  -1.529  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.688   0.954  -2.046  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.817   0.394  -1.122  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.134  -0.782  -1.619  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.964   0.503  -2.077  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.289  -0.505  -1.158  0.00  0.00           O+0
HETATM   55  C   UNK     0     -10.145  -0.008  -1.395  0.00  0.00           C+0
HETATM   56  C   UNK     0     -11.307  -0.295  -0.690  0.00  0.00           C+0
HETATM   57  C   UNK     0     -11.276  -0.533   0.688  0.00  0.00           C+0
HETATM   58  C   UNK     0     -12.446  -0.824   1.471  0.00  0.00           C+0
HETATM   59  O   UNK     0     -12.526  -1.029   2.651  0.00  0.00           O+0
HETATM   60  O   UNK     0     -13.673  -0.875   0.736  0.00  0.00           O+0
HETATM   61  C   UNK     0     -10.048  -0.468   1.307  0.00  0.00           C+0
HETATM   62  O   UNK     0      -9.979  -0.700   2.679  0.00  0.00           O+0
HETATM   63  H   UNK     0      -6.980   1.132   2.735  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.260   1.850   1.667  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.557   1.630   1.015  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.870   0.114  -0.793  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.153   2.372  -4.572  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.875   3.183  -4.515  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.617   1.913  -1.662  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.605   4.520  -0.511  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.004   3.601   1.714  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.534   1.839   3.031  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.606  -1.536   2.692  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.708  -0.112   4.115  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.041   0.126   4.387  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.311  -1.383   2.013  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.348  -3.481  -0.836  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.686  -3.099  -1.611  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.641  -1.772  -0.788  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.806  -1.065   1.377  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.970  -2.753   0.599  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.066  -2.467   2.127  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.956  -0.682  -0.992  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.397   1.624  -1.009  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.976   3.461  -1.696  0.00  0.00           H+0
HETATM   86  H   UNK     0      12.911   3.781  -1.277  0.00  0.00           H+0
HETATM   87  H   UNK     0      13.180   0.687  -1.571  0.00  0.00           H+0
HETATM   88  H   UNK     0      11.636  -1.116  -0.909  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.025  -3.028   2.502  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.690  -3.419   3.207  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.026   1.195  -0.214  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.384   2.107  -2.389  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.588  -1.320  -0.857  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.527  -0.470  -2.494  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.914  -1.495  -2.013  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.659  -0.888  -0.498  0.00  0.00           H+0
HETATM   97  H   UNK     0     -10.233   0.165  -2.452  0.00  0.00           H+0
HETATM   98  H   UNK     0     -12.263  -0.338  -1.174  0.00  0.00           H+0
HETATM   99  H   UNK     0     -14.367  -1.567   1.046  0.00  0.00           H+0
HETATM  100  H   UNK     0      -9.101  -0.660   3.188  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   61                                                  
CONECT    4    3    5   55                                                  
CONECT    5    4    6   66                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   53                                                  
CONECT    9    8   10   67                                                  
CONECT   10    9   11   68                                                  
CONECT   11   10   12   50                                                  
CONECT   12   11   13   69                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   49                                                  
CONECT   16   15   17   70                                                  
CONECT   17   16   18   71                                                  
CONECT   18   17   19   48                                                  
CONECT   19   18   20   72                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26   73                                             
CONECT   23   22   24   74   75                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   22   27   76                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   47                                                  
CONECT   30   29   31   77                                                  
CONECT   31   30   32   78                                                  
CONECT   32   31   33   46                                                  
CONECT   33   32   34   79                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36   80   81   82                                             
CONECT   38   36   39   83                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   41   84                                                  
CONECT   41   40   42   85                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   86                                                       
CONECT   44   42   45   87                                                  
CONECT   45   44   39   88                                                  
CONECT   46   32   47   89                                                  
CONECT   47   46   29   90                                                  
CONECT   48   18   49   91                                                  
CONECT   49   48   15   92                                                  
CONECT   50   11   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51   93   94   95                                             
CONECT   53   50   54    8                                                  
CONECT   54   53   96                                                       
CONECT   55    4   56   97                                                  
CONECT   56   55   57   98                                                  
CONECT   57   56   58   61                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   99                                                       
CONECT   61   57   62    3                                                  
CONECT   62   61  100                                                       
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    5                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   12                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   19                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   26                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   33                                                            
CONECT   80   37                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   43                                                            
CONECT   87   44                                                            
CONECT   88   45                                                            
CONECT   89   46                                                            
CONECT   90   47                                                            
CONECT   91   48                                                            
CONECT   92   49                                                            
CONECT   93   52                                                            
CONECT   94   52                                                            
CONECT   95   52                                                            
CONECT   96   54                                                            
CONECT   97   55                                                            
CONECT   98   56                                                            
CONECT   99   60                                                            
CONECT  100   62                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  208    0
END

RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
   -7.3373    1.2083    1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6873   -0.1162    1.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9132   -0.1828    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9357    0.0568   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6768    0.3215   -1.4507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3940    0.8148   -2.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0584    1.1911   -3.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8971    0.9803   -2.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4645    1.9658   -3.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    2.4243   -3.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    1.9555   -2.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    2.5515   -2.5857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    3.4506   -2.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    4.2658   -3.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    3.2911   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    3.8021   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809    3.2561    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    2.3057    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    1.5155    2.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    0.0941    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439   -0.1425    0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -1.0407    2.6603 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7230   -0.5918    4.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -1.7860    4.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -2.7447    5.6035 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -1.9483    2.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -3.2685    1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -4.1408    1.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -3.4495    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -3.3793   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -3.1605   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4323   -3.0360    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071   -2.4123    0.0651 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -2.6227    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0904   -3.4583    1.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -1.7493    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235   -2.0014    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9102   -0.8202   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    0.1188   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    1.4286   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2957    2.4644   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6756    2.1865   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5142    3.2439   -2.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    0.9282   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2588   -0.1237   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504   -3.1211    1.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -3.3377    2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    1.8853   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510    2.4399   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    0.9544   -2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    0.3944   -1.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339   -0.7818   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637    0.5034   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2889   -0.5052   -1.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1454   -0.0075   -1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3071   -0.2951   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2763   -0.5330    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4458   -0.8238    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5264   -1.0286    2.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6728   -0.8747    0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0482   -0.4675    1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9795   -0.7001    2.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9804    1.1316    2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2601    1.8503    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5567    1.6300    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8700    0.1143   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1527    2.3721   -4.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748    3.1831   -4.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    1.9133   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048    4.5203   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    3.6014    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    1.8387    3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -1.5355    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9109    3.7810   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1799    0.6872   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6364   -1.1158   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0246   -3.0279    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -3.4187    3.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    1.1952   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841    2.1073   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -1.3197   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267   -0.4704   -2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -1.4947   -2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590   -0.8876   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2333    0.1653   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2632   -0.3384   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3667   -1.5665    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1005   -0.6599    3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-{[(4-{4-[(2S)-3-cyano-2-({4-[(2E)-3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoate	Generator

Chemical Formula

C₄₄H₃₈N₆O₁₂

Average Mass

842.8180 Da

Monoisotopic Mass

842.25477 Da

IUPAC Name

4-(4-{4-[(2S)-3-cyano-2-({4-[(2E)-3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxybenzamido)-2-hydroxy-3-methoxybenzoic acid

Traditional Name

4-(4-{4-[(2S)-3-cyano-2-({4-[(2E)-3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxybenzamido)-2-hydroxy-3-methoxybenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(NC(=O)C2=C(O)C(OC)=C(NC(=O)C3=CC=C(NC(=O)[C@H](CC#N)NC(=O)C4=CC=C(NC(=O)C(\C)=C\C5=CC=C(O)C=C5)C=C4)C=C3)C=C2)C=CC(C(O)=O)=C1O

InChI Identifier

InChI=1S/C44H38N6O12/c1-23(22-24-4-14-29(51)15-5-24)39(54)46-27-10-6-26(7-11-27)41(56)50-34(20-21-45)43(58)47-28-12-8-25(9-13-28)40(55)48-32-18-16-30(35(52)37(32)61-2)42(57)49-33-19-17-31(44(59)60)36(53)38(33)62-3/h4-19,22,34,51-53H,20H2,1-3H3,(H,46,54)(H,47,58)(H,48,55)(H,49,57)(H,50,56)(H,59,60)/b23-22+/t34-/m0/s1

InChI Key

NZSWNNDHPOTJNH-VEJILBAHSA-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
Xanthomonas albilineans	NPAtlas	25599532

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	4.38	ALOGPS
logP	5.2	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	2.66	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	285.74 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	230.73 m³·mol⁻¹	ChemAxon
Polarizability	86.43 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

NPA020027

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32821621

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78322514

PDB ID

BWH

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cociancich S, Pesic A, Petras D, Uhlmann S, Kretz J, Schubert V, Vieweg L, Duplan S, Marguerettaz M, Noell J, Pieretti I, Hugelland M, Kemper S, Mainz A, Rott P, Royer M, Sussmuth RD: The gyrase inhibitor albicidin consists of p-aminobenzoic acids and cyanoalanine. Nat Chem Biol. 2015 Mar;11(3):195-7. doi: 10.1038/nchembio.1734. Epub 2015 Jan 19. [PubMed:25599532 ]

Showing NP-Card for Albicidin (NP0013731)

MOL for NP0013731 (Albicidin)

3D MOL for NP0013731 (Albicidin)

3D SDF for NP0013731 (Albicidin)

3D-SDF for NP0013731 (Albicidin)

PDB for NP0013731 (Albicidin)

3D PDB for NP0013731 (Albicidin)

SMILES for NP0013731 (Albicidin)

INCHI for NP0013731 (Albicidin)

Structure for NP0013731 (Albicidin)

3D Structure for NP0013731 (Albicidin)