NP-MRD: Showing NP-Card for WK 142A (NP0061952)

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Record Information

Version

1.0

Created at

2022-04-28 06:38:42 UTC

Updated at

2022-04-28 06:38:42 UTC

NP-MRD ID

NP0061952

Secondary Accession Numbers

None

Natural Product Identification

Common Name

WK 142A

Description

(3S,4S)-4-{[(2R)-2-{[(3S,4R)-1,3-dihydroxy-4-{[(2R)-1-hydroxy-2-{[(2R)-1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-5-phenylpentanoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. WK 142A is found in Streptomyces sp. WK-142. Based on a literature review very few articles have been published on (3S,4S)-4-{[(2R)-2-{[(3S,4R)-1,3-dihydroxy-4-{[(2R)-1-hydroxy-2-{[(2R)-1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-5-phenylpentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208382D          

 51 51  0  0  1  0            999 V2000
   -6.3394  -11.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362  -12.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7803  -11.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126  -12.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330  -12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3771  -11.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976  -11.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008  -11.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094  -12.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653  -13.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298  -12.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062  -13.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6621  -13.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385  -14.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417  -14.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266  -12.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707  -12.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030  -13.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766  -13.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8325  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120  -12.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679  -11.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357  -12.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002  -13.7252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1443  -14.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797  -13.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034  -13.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475  -14.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829  -13.7252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1066  -14.2653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9507  -15.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861  -13.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420  -13.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098  -14.5354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2893  -14.2653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9130  -14.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6925  -14.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8484  -13.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280  -13.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2516  -13.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957  -14.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162  -15.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452  -13.4552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8216  -12.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248  -13.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3807  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571  -11.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1603  -12.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1190  -12.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1835  -11.0248    0.0000 C   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
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
M  END

     RDKit          3D

112112  0  0  0  0  0  0  0  0999 V2000
   10.3948   -4.6684    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5153   -3.6673   -0.0017 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0968   -3.9345    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8240   -2.2478    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9084   -1.3566   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3558   -1.7403   -1.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6873   -0.0255    0.1526 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7815    0.7884   -0.6808 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3941    0.4156   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574   -0.2549    0.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    0.7506   -1.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    0.3187   -0.5075 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9336    1.4266   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773    2.4381   -1.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    1.4093   -0.0421 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576    2.4337   -0.1470 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5695    3.5502    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776    3.5865    2.1626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9226    3.0149    2.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    5.0599    2.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    1.8253   -0.6384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3968    1.2720   -1.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598    0.6669    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991    0.2381   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476    0.2988   -1.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925   -0.2205    0.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353   -0.6842   -0.4442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0642    0.1158   -1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8770   -0.6401    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5098   -0.8555    1.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1155   -0.3798    0.0911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4081   -0.1082   -0.3782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1094   -1.1360   -1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3756   -2.4368   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6007   -2.7138    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8105   -3.9670    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8263   -4.9263    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6035   -4.6646    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3979   -3.4317   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3461    0.6130    0.5590 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5975    0.7810    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4589    0.0938    1.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4655    0.9676    2.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7919    0.6859    3.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0132    2.0711    2.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -0.8140   -1.4626 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5394   -1.9127   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -0.2241   -2.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1105    2.2242   -0.5709 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9419    2.7661    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4468    3.1331   -1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9843   -4.2201    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8006   -5.4975    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1177   -5.1598    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5407   -3.7636   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5369   -2.9762    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8769   -1.9693    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1329    0.3203    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4675    3.7011    3.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1041    5.0113    3.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5268    0.2994    2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7503   -0.9566    2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4150    2.7693    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447   -1.2447   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -2.8646   -1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   -2.2075   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138   -1.6576   -1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    0.8722   -2.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540   -0.4873   -3.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -0.7044   -3.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320    2.3006   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    2.1888    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3704    3.7990    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8759    2.8405    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208382D          

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    1.1443  -14.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6280  -13.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2248  -13.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3807  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1603  -12.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1190  -12.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1835  -11.0248    0.0000 C   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
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
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 20 19  1  6  0  0  0
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 22 23  1  0  0  0  0
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 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
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 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061952

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)N[C@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H61N5O9/c1-20(2)15-26(40-36(50)34(23(7)8)42-37(51)33(22(5)6)41-30(45)16-21(3)4)28(43)18-31(46)38-24(9)35(49)39-27(29(44)19-32(47)48)17-25-13-11-10-12-14-25/h10-14,20-24,26-29,33-34,43-44H,15-19H2,1-9H3,(H,38,46)(H,39,49)(H,40,50)(H,41,45)(H,42,51)(H,47,48)/t24-,26-,27+,28+,29+,33-,34-/m1/s1

> <INCHI_KEY>
FVSJSCCWSPDVEY-QISYBTNSSA-N

> <FORMULA>
C37H61N5O9

> <MOLECULAR_WEIGHT>
719.921

> <EXACT_MASS>
719.446928564

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
76.6161707552001

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-3-hydroxy-4-[(2R)-2-[(3S,4R)-3-hydroxy-6-methyl-4-[(2R)-3-methyl-2-[(2R)-3-methyl-2-(3-methylbutanamido)butanamido]butanamido]heptanamido]propanamido]-5-phenylpentanoic acid

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
2.1205870273333334

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.24494220674226

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.247986597075192

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0795567782112707

> <JCHEM_POLAR_SURFACE_AREA>
223.26

> <JCHEM_REFRACTIVITY>
190.3646

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-3-hydroxy-4-[(2R)-2-[(3S,4R)-3-hydroxy-6-methyl-4-[(2R)-3-methyl-2-[(2R)-3-methyl-2-(3-methylbutanamido)butanamido]butanamido]heptanamido]propanamido]-5-phenylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0     -11.834 -22.092   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.214 -22.596   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.923 -21.084   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -8.050 -23.604   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -6.595 -23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.304 -21.588   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.849 -21.084   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.468 -20.580   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.431 -24.108   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.722 -25.620   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -3.976 -23.604   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -2.812 -24.612   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.103 -26.124   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.938 -27.133   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.558 -26.629   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.356 -24.108   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.065 -22.596   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      -0.192 -25.116   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.263 -24.612   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.554 -23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.009 -22.596   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.300 -21.084   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.173 -23.604   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.427 -25.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.136 -27.133   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.882 -25.116   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.046 -26.124   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.755 -27.637   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       6.501 -25.620   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       7.666 -26.629   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.375 -28.141   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.121 -26.124   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.412 -24.612   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      10.285 -27.133   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      11.740 -26.629   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.904 -27.637   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.359 -27.133   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.650 -25.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.106 -25.116   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.270 -26.124   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.979 -27.637   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.524 -28.141   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.031 -25.116   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.867 -24.108   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.486 -24.612   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.777 -23.100   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.613 -22.092   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      15.232 -22.596   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -13.289 -22.596   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.543 -20.580   0.000  0.00  0.00           C+0
CONECT    1    2   50   51                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   36   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  102    0
END

View in JSmol

Synonyms

Value	Source
(3S,4S)-4-{[(2R)-2-{[(3S,4R)-1,3-dihydroxy-4-{[(2R)-1-hydroxy-2-{[(2R)-1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-5-phenylpentanoate	Generator

Chemical Formula

C₃₇H₆₁N₅O₉

Average Mass

719.9210 Da

Monoisotopic Mass

719.44693 Da

IUPAC Name

(3S,4S)-3-hydroxy-4-[(2R)-2-[(3S,4R)-3-hydroxy-6-methyl-4-[(2R)-3-methyl-2-[(2R)-3-methyl-2-(3-methylbutanamido)butanamido]butanamido]heptanamido]propanamido]-5-phenylpentanoic acid

Traditional Name

(3S,4S)-3-hydroxy-4-[(2R)-2-[(3S,4R)-3-hydroxy-6-methyl-4-[(2R)-3-methyl-2-[(2R)-3-methyl-2-(3-methylbutanamido)butanamido]butanamido]heptanamido]propanamido]-5-phenylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)N[C@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CC(O)=O

InChI Identifier

InChI=1S/C37H61N5O9/c1-20(2)15-26(40-36(50)34(23(7)8)42-37(51)33(22(5)6)41-30(45)16-21(3)4)28(43)18-31(46)38-24(9)35(49)39-27(29(44)19-32(47)48)17-25-13-11-10-12-14-25/h10-14,20-24,26-29,33-34,43-44H,15-19H2,1-9H3,(H,38,46)(H,39,49)(H,40,50)(H,41,45)(H,42,51)(H,47,48)/t24-,26-,27+,28+,29+,33-,34-/m1/s1

InChI Key

FVSJSCCWSPDVEY-QISYBTNSSA-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
Streptomyces sp. WK-142	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Gamma amino acid or derivatives
Amphetamine or derivatives
Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Branched fatty acid
Beta-hydroxy acid
Amino fatty acid
Fatty acyl
Fatty acid
Benzenoid
Hydroxy acid
Monocyclic benzene moiety
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.54	ALOGPS
logP	2.12	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.26 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	190.36 m³·mol⁻¹	ChemAxon
Polarizability	76.62 Å³	ChemAxon
Number of Rings	1	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163051244

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for WK 142A (NP0061952)

MOL for NP0061952 (WK 142A)

3D MOL for NP0061952 (WK 142A)

3D SDF for NP0061952 (WK 142A)

3D-SDF for NP0061952 (WK 142A)

PDB for NP0061952 (WK 142A)

3D PDB for NP0061952 (WK 142A)

SMILES for NP0061952 (WK 142A)

INCHI for NP0061952 (WK 142A)

Structure for NP0061952 (WK 142A)

3D Structure for NP0061952 (WK 142A)