NP-MRD: Showing NP-Card for Micacocidin (NP0003352)

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Record Information

Version

2.0

Created at

2020-12-09 00:38:20 UTC

Updated at

2021-07-15 16:46:12 UTC

NP-MRD ID

NP0003352

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Micacocidin

Provided By

NPAtlas

Description

Micacocidin is found in Pseudomonas and Pseudomonas sp. 57-250. Micacocidin was first documented in 2000 (PMID: 10908118). Based on a literature review very few articles have been published on 2-(1-hydroxy-1-{2-[2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl}-2-methylpropan-2-yl)-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PMID: 31293678) (PMID: 12950179) (PMID: 11714234) (PMID: 30533677) (PMID: 26507693) (PMID: 24202877).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117083D          

 76 79  0  0  0  0            999 V2000
    4.5976   -0.4450    3.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4357   -0.3284    1.8707 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5544    0.0363    0.6479 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9115    1.3302    0.9480 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0309    1.9448   -0.0885 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7763    2.1970   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    3.4279   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441    3.7229   -2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4168    2.8506   -3.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580    1.5898   -3.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    0.7952   -4.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    1.3093   -2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    0.0763   -2.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -0.3427   -1.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -1.5600   -1.7981 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1756   -2.1703   -0.4702 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.0553    1.1360    1.3560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5352    2.3022    2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2797    1.6311    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3850    1.6145   -0.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3584    2.1336    1.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5272    0.0193    2.2604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0286   -1.0568    2.0991 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3149    1.2780    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    2.1183    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    1.4278   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    2.9735    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    4.1345   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517    4.6968   -2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    3.0768   -4.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -0.0366   -4.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -1.4398   -2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -2.3305    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -3.4221   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -3.7427    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -1.2409   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741   -0.0113    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019   -2.5586    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982   -2.1861   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193   -3.1132   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -2.4116   -1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    0.8742   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -0.5966   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303    0.2336   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    1.9934    3.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4434    2.8273    2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501    2.9956    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3114    1.9490    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6524    0.3329    3.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3898   -0.4705    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0370    0.5738    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -0.3906    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537   -2.9137   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -3.2610   -3.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  0  0  0  0
 12  6  1  0  0  0  0
 37 13  1  0  0  0  0
 34 16  1  0  0  0  0
 33 25  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  0  0  0  0
 11 52  1  0  0  0  0
 15 53  1  6  0  0  0
 16 54  1  1  0  0  0
 18 55  1  0  0  0  0
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 19 57  1  6  0  0  0
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 32 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
    4.5976   -0.4450    3.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4357   -0.3284    1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544    0.0363    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115    1.3302    0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309    1.9448   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    2.1970   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    3.4279   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441    3.7229   -2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4168    2.8506   -3.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580    1.5898   -3.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    0.7952   -4.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    1.3093   -2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    0.0763   -2.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -0.3427   -1.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -1.5600   -1.7981 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1756   -2.1703   -0.4702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4015   -3.7719   -0.9542 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -3.1939   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -1.7199   -0.4949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2347   -1.1065    0.3275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3395   -1.5867    1.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -0.9601   -0.3718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1629   -2.2522   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -0.0452   -1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1111   -1.4485    0.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -0.4667    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577   -2.5326   -2.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -1.2317   -3.6028 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262   -0.5481    2.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741    0.4684    3.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -1.2826    3.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -1.2725    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    0.5313    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -0.7735    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779   -0.0017   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9299    1.9934    3.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4434    2.8273    2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3114    1.9490    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6524    0.3329    3.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3898   -0.4705    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -0.7224    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    0.5738    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -0.3906    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537   -2.9137   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -3.2610   -3.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  6
 22 24  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  6
 29 30  2  0
 29 31  1  0
 27 32  1  0
 32 33  1  0
 19 34  1  0
 34 35  1  0
 15 36  1  0
 36 37  1  0
 12  6  1  0
 37 13  1  0
 34 16  1  0
 33 25  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 11 52  1  0
 15 53  1  6
 16 54  1  1
 18 55  1  0
 18 56  1  0
 19 57  1  6
 20 58  1  1
 21 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
M  END


  Mrv1652307012117083D          

 76 79  0  0  0  0            999 V2000
    4.5976   -0.4450    3.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4357   -0.3284    1.8707 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5544    0.0363    0.6479 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9115    1.3302    0.9480 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0309    1.9448   -0.0885 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7763    2.1970   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    3.4279   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441    3.7229   -2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4168    2.8506   -3.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580    1.5898   -3.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    0.7952   -4.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    1.3093   -2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    0.0763   -2.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -0.3427   -1.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -1.5600   -1.7981 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1756   -2.1703   -0.4702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4015   -3.7719   -0.9542 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -3.1939   -0.7292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1255   -1.7199   -0.4949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2347   -1.1065    0.3275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3395   -1.5867    1.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -0.9601   -0.3718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1629   -2.2522   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -0.0452   -1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257   -0.3546    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1623    0.6986    0.3927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0553    1.1360    1.3560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5352    2.3022    2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2797    1.6311    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3850    1.6145   -0.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3584    2.1336    1.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5272    0.0193    2.2604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0286   -1.0568    2.0991 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -1.4485    0.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -0.4667    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577   -2.5326   -2.5329 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3226   -1.2317   -3.6028 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262   -0.5481    2.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741    0.4684    3.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -1.2826    3.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -1.2725    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    0.5313    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -0.7735    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779   -0.0017   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    1.2780    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    2.1183    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    1.4278   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    2.9735    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    4.1345   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517    4.6968   -2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    3.0768   -4.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -0.0366   -4.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -1.4398   -2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -2.3305    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -3.4221   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -3.7427    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -1.2409   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741   -0.0113    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019   -2.5586    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982   -2.1861   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193   -3.1132   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -2.4116   -1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    0.8742   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -0.5966   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303    0.2336   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    1.9934    3.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4434    2.8273    2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501    2.9956    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3114    1.9490    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6524    0.3329    3.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3898   -0.4705    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -0.7224    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    0.5738    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -0.3906    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537   -2.9137   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -3.2610   -3.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  0  0  0  0
 12  6  1  0  0  0  0
 37 13  1  0  0  0  0
 34 16  1  0  0  0  0
 33 25  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  0  0  0  0
 11 52  1  0  0  0  0
 15 53  1  6  0  0  0
 16 54  1  1  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  6  0  0  0
 20 58  1  1  0  0  0
 21 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1(N=C(SC1([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])N(C([H])([H])[H])[C@@]([H])(SC1([H])[H])[C@@]1([H])N=C(SC1([H])[H])C1=C(O[H])C([H])=C([H])C([H])=C1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H39N3O4S3/c1-6-7-8-10-16-11-9-12-19(31)20(16)22-28-17(13-35-22)23-30(5)18(14-36-23)21(32)26(2,3)24-29-27(4,15-37-24)25(33)34/h9,11-12,17-18,21,23,31-32H,6-8,10,13-15H2,1-5H3,(H,33,34)/t17-,18-,21-,23-,27+/m0/s1

> <INCHI_KEY>
GGWOUCUSNYVHOC-UHFFFAOYSA-N

> <FORMULA>
C27H39N3O4S3

> <MOLECULAR_WEIGHT>
565.81

> <EXACT_MASS>
565.21027027

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
62.225407508832575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-2-[(1R)-1-hydroxy-1-[(2S,4R)-2-[(4S)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]-2-methylpropan-2-yl]-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.704691297244372

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.71981757053879

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.613080301440582

> <JCHEM_PKA_STRONGEST_BASIC>
5.499212939085599

> <JCHEM_POLAR_SURFACE_AREA>
105.72

> <JCHEM_REFRACTIVITY>
155.10609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-2-[(1R)-1-hydroxy-1-[(2S,4R)-2-[(4S)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]-2-methylpropan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
    4.5976   -0.4450    3.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4357   -0.3284    1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544    0.0363    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115    1.3302    0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309    1.9448   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    2.1970   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    3.4279   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441    3.7229   -2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4168    2.8506   -3.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580    1.5898   -3.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    0.7952   -4.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    1.3093   -2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    0.0763   -2.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -0.3427   -1.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -1.5600   -1.7981 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1756   -2.1703   -0.4702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4015   -3.7719   -0.9542 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -3.1939   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -1.7199   -0.4949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2347   -1.1065    0.3275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3395   -1.5867    1.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -0.9601   -0.3718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1629   -2.2522   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -0.0452   -1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257   -0.3546    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1623    0.6986    0.3927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0553    1.1360    1.3560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5352    2.3022    2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2797    1.6311    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3850    1.6145   -0.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3584    2.1336    1.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5272    0.0193    2.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0286   -1.0568    2.0991 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -1.4485    0.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -0.4667    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577   -2.5326   -2.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -1.2317   -3.6028 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262   -0.5481    2.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9467   -1.2826    3.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -1.2725    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    0.5313    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -0.7735    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779   -0.0017   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    1.2780    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    2.1183    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    1.4278   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    2.9735    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    4.1345   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517    4.6968   -2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    3.0768   -4.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -0.0366   -4.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -1.4398   -2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -2.3305    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -3.4221   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -3.7427    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -1.2409   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741   -0.0113    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019   -2.5586    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982   -2.1861   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193   -3.1132   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -2.4116   -1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    0.8742   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -0.5966   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303    0.2336   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    1.9934    3.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4434    2.8273    2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501    2.9956    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3114    1.9490    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6524    0.3329    3.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3898   -0.4705    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -0.7224    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    0.5738    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -0.3906    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537   -2.9137   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -3.2610   -3.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  6
 22 24  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  6
 29 30  2  0
 29 31  1  0
 27 32  1  0
 32 33  1  0
 19 34  1  0
 34 35  1  0
 15 36  1  0
 36 37  1  0
 12  6  1  0
 37 13  1  0
 34 16  1  0
 33 25  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 11 52  1  0
 15 53  1  6
 16 54  1  1
 18 55  1  0
 18 56  1  0
 19 57  1  6
 20 58  1  1
 21 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  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  C   UNK     0       4.598  -0.445   3.119  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.436  -0.328   1.871  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.554   0.036   0.648  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.912   1.330   0.948  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.031   1.945  -0.089  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.776   2.197  -1.350  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.440   3.428  -1.397  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.244   3.723  -2.454  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.417   2.851  -3.464  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.758   1.590  -3.455  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.001   0.795  -4.512  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.947   1.309  -2.378  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.153   0.076  -2.388  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.250  -0.343  -1.591  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.618  -1.560  -1.798  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.176  -2.170  -0.470  0.00  0.00           C+0
HETATM   17  S   UNK     0       0.402  -3.772  -0.954  0.00  0.00           S+0
HETATM   18  C   UNK     0      -1.303  -3.194  -0.729  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.125  -1.720  -0.495  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.235  -1.107   0.328  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.340  -1.587   1.607  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.547  -0.960  -0.372  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.163  -2.252  -0.857  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.403  -0.045  -1.594  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.526  -0.355   0.540  0.00  0.00           C+0
HETATM   26  N   UNK     0      -5.162   0.699   0.393  0.00  0.00           N+0
HETATM   27  C   UNK     0      -6.055   1.136   1.356  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.535   2.302   2.187  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.280   1.631   0.655  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.385   1.615  -0.595  0.00  0.00           O+0
HETATM   31  O   UNK     0      -8.358   2.134   1.370  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.527   0.019   2.260  0.00  0.00           C+0
HETATM   33  S   UNK     0      -5.029  -1.057   2.099  0.00  0.00           S+0
HETATM   34  N   UNK     0       0.111  -1.448   0.043  0.00  0.00           N+0
HETATM   35  C   UNK     0       0.326  -0.467   1.022  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.558  -2.533  -2.533  0.00  0.00           C+0
HETATM   37  S   UNK     0       3.323  -1.232  -3.603  0.00  0.00           S+0
HETATM   38  H   UNK     0       3.526  -0.548   2.855  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.674   0.468   3.766  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.947  -1.283   3.773  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.935  -1.272   1.614  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.152   0.531   1.968  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.774  -0.774   0.565  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.178  -0.002  -0.238  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.315   1.278   1.893  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.696   2.118   1.188  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.067   1.428  -0.246  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.698   2.974   0.298  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.315   4.135  -0.602  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.752   4.697  -2.463  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.050   3.077  -4.299  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.792  -0.037  -4.869  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.730  -1.440  -2.471  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.000  -2.330   0.218  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.897  -3.422  -1.606  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.694  -3.743   0.150  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.208  -1.241  -1.511  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.874  -0.011   0.452  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.302  -2.559   1.702  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.298  -2.186  -0.785  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.919  -3.113  -0.214  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.997  -2.412  -1.940  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.882   0.874  -1.322  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.949  -0.597  -2.446  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.430   0.234  -1.907  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.930   1.993   3.037  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.443   2.827   2.582  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.050   2.996   1.491  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.311   1.949   1.027  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.652   0.333   3.303  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.390  -0.471   1.813  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.242  -0.722   1.951  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.037   0.574   0.703  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.415  -0.391   1.299  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.354  -2.914  -1.893  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.009  -3.261  -3.126  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   41   42                                             
CONECT    3    2    4   43   44                                             
CONECT    4    3    5   45   46                                             
CONECT    5    4    6   47   48                                             
CONECT    6    5    7   12                                                  
CONECT    7    6    8   49                                                  
CONECT    8    7    9   50                                                  
CONECT    9    8   10   51                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   52                                                       
CONECT   12   10   13    6                                                  
CONECT   13   12   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   36   53                                             
CONECT   16   15   17   34   54                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   55   56                                             
CONECT   19   18   20   34   57                                             
CONECT   20   19   21   22   58                                             
CONECT   21   20   59                                                       
CONECT   22   20   23   24   25                                             
CONECT   23   22   60   61   62                                             
CONECT   24   22   63   64   65                                             
CONECT   25   22   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29   32                                             
CONECT   28   27   66   67   68                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   69                                                       
CONECT   32   27   33   70   71                                             
CONECT   33   32   25                                                       
CONECT   34   19   35   16                                                  
CONECT   35   34   72   73   74                                             
CONECT   36   15   37   75   76                                             
CONECT   37   36   13                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   11                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

RDKit          3D

76 79  0  0  0  0  0  0  0  0999 V2000
    4.5976   -0.4450    3.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4357   -0.3284    1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544    0.0363    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115    1.3302    0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309    1.9448   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    2.1970   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    3.4279   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441    3.7229   -2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4168    2.8506   -3.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580    1.5898   -3.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    0.7952   -4.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    1.3093   -2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    0.0763   -2.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -0.3427   -1.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -1.5600   -1.7981 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1756   -2.1703   -0.4702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4015   -3.7719   -0.9542 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -3.1939   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -1.7199   -0.4949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2347   -1.1065    0.3275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3395   -1.5867    1.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -0.9601   -0.3718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1629   -2.2522   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -0.0452   -1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257   -0.3546    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1623    0.6986    0.3927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0553    1.1360    1.3560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5352    2.3022    2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2797    1.6311    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3850    1.6145   -0.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3584    2.1336    1.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5272    0.0193    2.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0286   -1.0568    2.0991 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -1.4485    0.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -0.4667    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577   -2.5326   -2.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -1.2317   -3.6028 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262   -0.5481    2.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741    0.4684    3.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -1.2826    3.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -1.2725    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    0.5313    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1779   -0.0017   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    1.2780    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    2.1183    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    1.4278   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    2.9735    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    4.1345   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517    4.6968   -2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    3.0768   -4.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -0.0366   -4.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -1.4398   -2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -2.3305    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -3.4221   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -3.7427    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -1.2409   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741   -0.0113    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019   -2.5586    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982   -2.1861   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193   -3.1132   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -2.4116   -1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    0.8742   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -0.5966   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303    0.2336   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    1.9934    3.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4434    2.8273    2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501    2.9956    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3114    1.9490    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6524    0.3329    3.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3898   -0.4705    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -0.7224    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    0.5738    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -0.3906    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537   -2.9137   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -3.2610   -3.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  3 43  1  0
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 36 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-(1-Hydroxy-1-{2-[2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl}-2-methylpropan-2-yl)-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylate	Generator

Chemical Formula

C₂₇H₃₉N₃O₄S₃

Average Mass

565.8100 Da

Monoisotopic Mass

565.21027 Da

IUPAC Name

(4S)-2-[(1R)-1-hydroxy-1-[(2S,4R)-2-[(4S)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]-2-methylpropan-2-yl]-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

Traditional Name

(4S)-2-[(1R)-1-hydroxy-1-[(2S,4R)-2-[(4S)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]-2-methylpropan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCC1=C(C2=NC(CS2)C2SCC(C(O)C(C)(C)C3=NC(C)(CS3)C(O)=O)N2C)C(O)=CC=C1

InChI Identifier

InChI=1S/C27H39N3O4S3/c1-6-7-8-10-16-11-9-12-19(31)20(16)22-28-17(13-35-22)23-30(5)18(14-36-23)21(32)26(2,3)24-29-27(4,15-37-24)25(33)34/h9,11-12,17-18,21,23,31-32H,6-8,10,13-15H2,1-5H3,(H,33,34)

InChI Key

GGWOUCUSNYVHOC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudomonas	NPAtlas	10908118
Pseudomonas sp. 57-250	Bacteria	KNApSAcK

Species Where Detected

Species Name	Source	Reference
Pseudomonas sp. No.57-250	KNApSAcK Database	22123792

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	4.14	ALOGPS
logP	4.7	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.72 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	155.11 m³·mol⁻¹	ChemAxon
Polarizability	62.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA001634

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443897

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135431043

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kobayashi S, Ikenishi Y, Takinami Y, Takema M, Sun WY, Ino A, Hayase Y: Preparation and antimicrobial activity of micacocidin. J Antibiot (Tokyo). 2000 May;53(5):532-9. doi: 10.7164/antibiotics.53.532. [PubMed:10908118 ]
Diettrich J, Kage H, Nett M: Genomics-inspired discovery of massiliachelin, an agrochelin epimer from Massilia sp. NR 4-1. Beilstein J Org Chem. 2019 Jun 13;15:1298-1303. doi: 10.3762/bjoc.15.128. eCollection 2019. [PubMed:31293678 ]
Patel HM, Tao J, Walsh CT: Epimerization of an L-cysteinyl to a D-cysteinyl residue during thiazoline ring formation in siderophore chain elongation by pyochelin synthetase from Pseudomonas aeruginosa. Biochemistry. 2003 Sep 9;42(35):10514-27. doi: 10.1021/bi034840c. [PubMed:12950179 ]
Ino A, Kobayashi S, Ueda K, Hidaka S, Hayase Y: Structure-activity relationship of the antimycoplasma antibiotic micacocidin--a preliminary study. J Antibiot (Tokyo). 2001 Sep;54(9):753-6. doi: 10.7164/antibiotics.54.753. [PubMed:11714234 ]
Montecillo AD, Raymundo AK, Papa IA, Aquino GMB, Jacildo AJ, Stothard P, Rosana ARR: Near-Complete Genome Sequence of Ralstonia solanacearum T523, a Phylotype I Tomato Phytopathogen Isolated from the Philippines. Microbiol Resour Announc. 2018 Sep 27;7(12). pii: MRA01048-18. doi: 10.1128/MRA.01048-18. eCollection 2018 Sep. [PubMed:30533677 ]
Kage H, Riva E, Parascandolo JS, Kreutzer MF, Tosin M, Nett M: Chemical chain termination resolves the timing of ketoreduction in a partially reducing iterative type I polyketide synthase. Org Biomol Chem. 2015 Dec 21;13(47):11414-7. doi: 10.1039/c5ob02009c. Epub 2015 Oct 28. [PubMed:26507693 ]
Kreutzer MF, Kage H, Herrmann J, Pauly J, Hermenau R, Muller R, Hoffmeister D, Nett M: Precursor-directed biosynthesis of micacocidin derivatives with activity against Mycoplasma pneumoniae. Org Biomol Chem. 2014 Jan 7;12(1):113-8. doi: 10.1039/c3ob41839a. Epub 2013 Nov 8. [PubMed:24202877 ]
Kage H, Kreutzer MF, Wackler B, Hoffmeister D, Nett M: An iterative type I polyketide synthase initiates the biosynthesis of the antimycoplasma agent micacocidin. Chem Biol. 2013 Jun 20;20(6):764-71. doi: 10.1016/j.chembiol.2013.04.010. [PubMed:23790487 ]
Kreutzer MF, Kage H, Gebhardt P, Wackler B, Saluz HP, Hoffmeister D, Nett M: Biosynthesis of a complex yersiniabactin-like natural product via the mic locus in phytopathogen Ralstonia solanacearum. Appl Environ Microbiol. 2011 Sep;77(17):6117-24. doi: 10.1128/AEM.05198-11. Epub 2011 Jul 1. [PubMed:21724891 ]

Showing NP-Card for Micacocidin (NP0003352)

MOL for NP0003352 (Micacocidin)

3D MOL for NP0003352 (Micacocidin)

3D SDF for NP0003352 (Micacocidin)

3D-SDF for NP0003352 (Micacocidin)

PDB for NP0003352 (Micacocidin)

3D PDB for NP0003352 (Micacocidin)

SMILES for NP0003352 (Micacocidin)

INCHI for NP0003352 (Micacocidin)

Structure for NP0003352 (Micacocidin)

3D Structure for NP0003352 (Micacocidin)