NP-MRD: Showing NP-Card for Pactamycin (NP0021628)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 06:54:35 UTC

Updated at

2021-07-15 17:36:51 UTC

NP-MRD ID

NP0021628

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pactamycin

Provided By

NPAtlas

Description

Pactamycin is found in Streptomyces karnatakensis and Streptomyces pactum. Pactamycin was first documented in 1970 (PMID: 5440331). Based on a literature review very few articles have been published on PACTAMYCIN.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108003D          

 78 80  0  0  0  0            999 V2000
   -2.7863    5.7215   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    4.2887   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    3.4783   -0.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    3.7913    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542    4.7272    1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    4.2840    2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    2.9422    2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    2.0067    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943    0.6539    1.4302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911   -0.5217    0.9213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4908   -0.8321    1.3790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4847   -1.5195    2.6853 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0338   -1.8311    0.3580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5141   -3.1123    0.7720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -4.3742    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -4.5894   -0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -5.5390    0.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -6.8753    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -5.3856    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -1.9002    0.3807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2100   -0.6228   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   -2.2008    1.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -1.3640   -0.9089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3157   -2.3800   -2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278   -0.3039   -1.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -0.8269   -0.5089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8073   -1.9316   -0.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324    0.2303   -1.4469 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7450    0.5573   -1.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    1.4952   -1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    2.1070   -2.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459    1.7728   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840    2.7240   -2.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    3.4936   -3.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    2.9569   -1.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4520    2.3023   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867    1.3583    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    1.0915   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.1389    0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    2.4526    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752    6.3375   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    6.1042    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025    5.9636   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    5.7929    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    5.0026    2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    2.6557    2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    0.5023    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -1.3870    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    0.0545    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -1.0463    3.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -1.2681    3.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -3.1588    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -7.4349    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -7.4340    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -6.9158   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -4.7137    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -4.8809    2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -6.3407    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   -2.6753   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -0.6714    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7487    0.2844    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162   -0.5667   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -3.1526    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070   -2.5731   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546   -3.2160   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920   -1.8024   -2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -0.2177   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -2.0217   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    1.0519   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -0.3068   -2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445    2.7732   -3.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.2168   -3.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    4.0973   -2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746    3.6973   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4577    2.5319   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    0.8288    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -0.3778    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    1.8027    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
  8 40  2  0  0  0  0
 40  4  1  0  0  0  0
 26 10  1  0  0  0  0
 38 32  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  1  0  0  0
 11 49  1  1  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 14 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  6  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 76  1  0  0  0  0
 39 77  1  0  0  0  0
 40 78  1  0  0  0  0
M  END

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
   -2.7863    5.7215   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    4.2887   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    3.4783   -0.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    3.7913    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542    4.7272    1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    4.2840    2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    2.9422    2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    2.0067    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943    0.6539    1.4302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911   -0.5217    0.9213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4908   -0.8321    1.3790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4847   -1.5195    2.6853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -1.8311    0.3580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5141   -3.1123    0.7720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -4.3742    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -4.5894   -0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -5.5390    0.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -6.8753    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -5.3856    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -1.9002    0.3807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2100   -0.6228   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   -2.2008    1.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -1.3640   -0.9089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3157   -2.3800   -2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278   -0.3039   -1.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -0.8269   -0.5089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8073   -1.9316   -0.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324    0.2303   -1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    0.5573   -1.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    1.4952   -1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    2.1070   -2.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459    1.7728   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840    2.7240   -2.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    3.4936   -3.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    2.9569   -1.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4520    2.3023   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867    1.3583    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    1.0915   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.1389    0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    2.4526    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752    6.3375   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    6.1042    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025    5.9636   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    5.7929    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    5.0026    2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    2.6557    2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    0.5023    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -1.3870    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    0.0545    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -1.0463    3.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -1.2681    3.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -3.1588    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -7.4349    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -7.4340    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -6.9158   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -4.7137    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -4.8809    2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -6.3407    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   -2.6753   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -0.6714    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7487    0.2844    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162   -0.5667   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -3.1526    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070   -2.5731   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546   -3.2160   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920   -1.8024   -2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -0.2177   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -2.0217   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    1.0519   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -0.3068   -2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445    2.7732   -3.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.2168   -3.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    4.0973   -2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746    3.6973   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4577    2.5319   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    0.8288    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -0.3778    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    1.8027    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 13 20  1  0
 20 21  1  0
 20 22  1  0
 13 23  1  0
 23 24  1  0
 23 25  1  6
 23 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
  8 40  2  0
 40  4  1  0
 26 10  1  0
 38 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  1
 11 49  1  1
 12 50  1  0
 12 51  1  0
 14 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  6
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  0
 39 77  1  0
 40 78  1  0
M  END


  Mrv1652307042108003D          

 78 80  0  0  0  0            999 V2000
   -2.7863    5.7215   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    4.2887   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    3.4783   -0.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    3.7913    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542    4.7272    1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    4.2840    2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    2.9422    2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    2.0067    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943    0.6539    1.4302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911   -0.5217    0.9213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4908   -0.8321    1.3790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4847   -1.5195    2.6853 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0338   -1.8311    0.3580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5141   -3.1123    0.7720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -4.3742    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -4.5894   -0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -5.5390    0.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -6.8753    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -5.3856    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -1.9002    0.3807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2100   -0.6228   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   -2.2008    1.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -1.3640   -0.9089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3157   -2.3800   -2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278   -0.3039   -1.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -0.8269   -0.5089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8073   -1.9316   -0.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324    0.2303   -1.4469 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7450    0.5573   -1.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    1.4952   -1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    2.1070   -2.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459    1.7728   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840    2.7240   -2.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    3.4936   -3.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    2.9569   -1.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4520    2.3023   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867    1.3583    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    1.0915   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.1389    0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    2.4526    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752    6.3375   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    6.1042    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025    5.9636   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    5.7929    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    5.0026    2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    2.6557    2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    0.5023    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -1.3870    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    0.0545    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -1.0463    3.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -1.2681    3.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -3.1588    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -7.4349    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -7.4340    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -6.9158   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -4.7137    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -4.8809    2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -6.3407    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   -2.6753   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -0.6714    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7487    0.2844    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162   -0.5667   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -3.1526    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070   -2.5731   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546   -3.2160   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920   -1.8024   -2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -0.2177   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -2.0217   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    1.0519   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -0.3068   -2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445    2.7732   -3.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.2168   -3.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    4.0973   -2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746    3.6973   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4577    2.5319   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    0.8288    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -0.3778    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    1.8027    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
  8 40  2  0  0  0  0
 40  4  1  0  0  0  0
 26 10  1  0  0  0  0
 38 32  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  1  0  0  0
 11 49  1  1  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 14 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  6  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 76  1  0  0  0  0
 39 77  1  0  0  0  0
 40 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021628

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C(=C1C(=O)OC([H])([H])[C@@]1(O[H])[C@@]([H])(N([H])C2=C([H])C(=C([H])C([H])=C2[H])C(=O)C([H])([H])[H])[C@]([H])(N([H])[H])[C@@](N([H])C(=O)N(C([H])([H])[H])C([H])([H])[H])([C@@]([H])(O[H])C([H])([H])[H])[C@]1(O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H38N4O8/c1-15-9-7-12-20(35)21(15)24(36)40-14-27(39)23(30-19-11-8-10-18(13-19)16(2)33)22(29)28(17(3)34,26(27,4)38)31-25(37)32(5)6/h7-13,17,22-23,30,34-35,38-39H,14,29H2,1-6H3,(H,31,37)/t17-,22-,23-,26-,27+,28-/m0/s1

> <INCHI_KEY>
WVIUOSJLUCTGFK-JUJPXXQGSA-N

> <FORMULA>
C28H38N4O8

> <MOLECULAR_WEIGHT>
558.6233

> <EXACT_MASS>
558.268964212

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.02550348030707

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,3R,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[(dimethylcarbamoyl)amino]-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.6091044406666669

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.191126273685885

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.85659047353943

> <JCHEM_PKA_STRONGEST_BASIC>
7.632450872278509

> <JCHEM_POLAR_SURFACE_AREA>
194.67999999999998

> <JCHEM_REFRACTIVITY>
147.69959999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[(dimethylcarbamoyl)amino]-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
   -2.7863    5.7215   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    4.2887   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    3.4783   -0.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    3.7913    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542    4.7272    1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    4.2840    2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    2.9422    2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    2.0067    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943    0.6539    1.4302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911   -0.5217    0.9213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4908   -0.8321    1.3790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4847   -1.5195    2.6853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -1.8311    0.3580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5141   -3.1123    0.7720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -4.3742    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -4.5894   -0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -5.5390    0.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -6.8753    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -5.3856    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -1.9002    0.3807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2100   -0.6228   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   -2.2008    1.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -1.3640   -0.9089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3157   -2.3800   -2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278   -0.3039   -1.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -0.8269   -0.5089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8073   -1.9316   -0.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324    0.2303   -1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    0.5573   -1.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    1.4952   -1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    2.1070   -2.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459    1.7728   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840    2.7240   -2.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    3.4936   -3.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    2.9569   -1.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4520    2.3023   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867    1.3583    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    1.0915   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.1389    0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    2.4526    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752    6.3375   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    6.1042    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025    5.9636   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    5.7929    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    5.0026    2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    2.6557    2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    0.5023    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -1.3870    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    0.0545    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -1.0463    3.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -1.2681    3.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -3.1588    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -7.4349    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -7.4340    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -6.9158   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -4.7137    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -4.8809    2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -6.3407    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   -2.6753   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -0.6714    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7487    0.2844    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162   -0.5667   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -3.1526    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070   -2.5731   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546   -3.2160   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920   -1.8024   -2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -0.2177   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -2.0217   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    1.0519   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -0.3068   -2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445    2.7732   -3.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.2168   -3.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    4.0973   -2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746    3.6973   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4577    2.5319   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    0.8288    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -0.3778    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    1.8027    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 13 20  1  0
 20 21  1  0
 20 22  1  0
 13 23  1  0
 23 24  1  0
 23 25  1  6
 23 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
  8 40  2  0
 40  4  1  0
 26 10  1  0
 38 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  1
 11 49  1  1
 12 50  1  0
 12 51  1  0
 14 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  6
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  0
 39 77  1  0
 40 78  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      -2.786   5.721  -0.077  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.465   4.289  -0.069  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.181   3.478  -0.693  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.307   3.791   0.666  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.554   4.727   1.343  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.539   4.284   2.038  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.850   2.942   2.044  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.102   2.007   1.371  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.494   0.654   1.430  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.091  -0.522   0.921  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.491  -0.832   1.379  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.485  -1.520   2.685  0.00  0.00           N+0
HETATM   13  C   UNK     0      -2.034  -1.831   0.358  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.514  -3.112   0.772  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.832  -4.374   0.229  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.643  -4.589  -0.713  0.00  0.00           O+0
HETATM   17  N   UNK     0      -1.209  -5.539   0.757  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.459  -6.875   0.282  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.263  -5.386   1.837  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.523  -1.900   0.381  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.210  -0.623  -0.015  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.922  -2.201   1.672  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.422  -1.364  -0.909  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.316  -2.380  -2.023  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.128  -0.304  -1.494  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.082  -0.827  -0.509  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.807  -1.932  -0.734  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.432   0.230  -1.447  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.745   0.557  -1.103  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.491   1.495  -1.762  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.998   2.107  -2.723  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.846   1.773  -1.340  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.584   2.724  -2.013  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.083   3.494  -3.155  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.874   2.957  -1.571  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.452   2.302  -0.515  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.687   1.358   0.134  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.403   1.091  -0.265  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.641   0.139   0.395  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.982   2.453   0.681  0.00  0.00           C+0
HETATM   41  H   UNK     0      -1.975   6.338  -0.545  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.845   6.104   0.977  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.703   5.964  -0.639  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.799   5.793   1.340  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.157   5.003   2.586  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.747   2.656   2.628  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.424   0.502   1.966  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.521  -1.387   1.412  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.062   0.055   1.519  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.697  -1.046   3.212  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.346  -1.268   3.236  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.803  -3.159   1.577  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.492  -7.435   0.282  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.098  -7.434   1.025  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.895  -6.916  -0.727  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.587  -4.714   1.546  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.814  -4.881   2.673  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.136  -6.341   2.200  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.862  -2.675  -0.313  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.238  -0.671   0.447  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.749   0.284   0.375  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.416  -0.567  -1.116  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.755  -3.153   1.923  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.307  -2.573  -2.430  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.655  -3.216  -1.837  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.792  -1.802  -2.864  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.977  -0.218  -2.451  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.994  -2.022  -1.700  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.244   1.052  -1.665  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.528  -0.307  -2.453  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.845   2.773  -3.972  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.853   4.217  -3.479  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.181   4.097  -2.936  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.475   3.697  -2.080  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.458   2.532  -0.226  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.115   0.829   0.967  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.006  -0.378   1.179  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.628   1.803   0.115  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   40                                                  
CONECT    5    4    6   44                                                  
CONECT    6    5    7   45                                                  
CONECT    7    6    8   46                                                  
CONECT    8    7    9   40                                                  
CONECT    9    8   10   47                                                  
CONECT   10    9   11   26   48                                             
CONECT   11   10   12   13   49                                             
CONECT   12   11   50   51                                                  
CONECT   13   11   14   20   23                                             
CONECT   14   13   15   52                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   53   54   55                                             
CONECT   19   17   56   57   58                                             
CONECT   20   13   21   22   59                                             
CONECT   21   20   60   61   62                                             
CONECT   22   20   63                                                       
CONECT   23   13   24   25   26                                             
CONECT   24   23   64   65   66                                             
CONECT   25   23   67                                                       
CONECT   26   23   27   28   10                                             
CONECT   27   26   68                                                       
CONECT   28   26   29   69   70                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   38                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   71   72   73                                             
CONECT   35   33   36   74                                                  
CONECT   36   35   37   75                                                  
CONECT   37   36   38   76                                                  
CONECT   38   37   39   32                                                  
CONECT   39   38   77                                                       
CONECT   40    8    4   78                                                  
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   14                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   39                                                            
CONECT   78   40                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END

RDKit          3D

78 80  0  0  0  0  0  0  0  0999 V2000
   -2.7863    5.7215   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    4.2887   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    3.4783   -0.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    3.7913    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542    4.7272    1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    4.2840    2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    2.9422    2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    2.0067    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943    0.6539    1.4302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911   -0.5217    0.9213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4908   -0.8321    1.3790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4847   -1.5195    2.6853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -1.8311    0.3580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5141   -3.1123    0.7720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -4.3742    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -4.5894   -0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -5.5390    0.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -6.8753    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -5.3856    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -1.9002    0.3807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2100   -0.6228   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   -2.2008    1.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -1.3640   -0.9089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3157   -2.3800   -2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278   -0.3039   -1.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -0.8269   -0.5089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8073   -1.9316   -0.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324    0.2303   -1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    0.5573   -1.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    1.4952   -1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    2.1070   -2.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459    1.7728   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840    2.7240   -2.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    3.4936   -3.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    2.9569   -1.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4520    2.3023   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867    1.3583    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    1.0915   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.1389    0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    2.4526    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752    6.3375   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    6.1042    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025    5.9636   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    5.7929    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    5.0026    2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    2.6557    2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    0.5023    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -1.3870    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    0.0545    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -1.0463    3.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -1.2681    3.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -3.1588    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -7.4349    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -7.4340    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -6.9158   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -4.7137    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -4.8809    2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -6.3407    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   -2.6753   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -0.6714    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7487    0.2844    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162   -0.5667   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -3.1526    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070   -2.5731   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546   -3.2160   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920   -1.8024   -2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -0.2177   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -2.0217   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    1.0519   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -0.3068   -2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445    2.7732   -3.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.2168   -3.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    4.0973   -2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746    3.6973   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4577    2.5319   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    0.8288    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -0.3778    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    1.8027    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 13 20  1  0
 20 21  1  0
 20 22  1  0
 13 23  1  0
 23 24  1  0
 23 25  1  6
 23 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
  8 40  2  0
 40  4  1  0
 26 10  1  0
 38 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  1
 11 49  1  1
 12 50  1  0
 12 51  1  0
 14 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  6
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  0
 39 77  1  0
 40 78  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
[(1S,2R,3R,4S,5S)-5-[(3-Acetylphenyl)amino]-4-amino-3-[N,N-dimethyl-(C-hydroxycarbonimidoyl)amino]-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoic acid	Generator

Chemical Formula

C₂₈H₃₈N₄O₈

Average Mass

558.6233 Da

Monoisotopic Mass

558.26896 Da

IUPAC Name

[(1S,2R,3R,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[(dimethylcarbamoyl)amino]-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate

Traditional Name

[(1S,2R,3R,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[(dimethylcarbamoyl)amino]-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate

CAS Registry Number

Not Available

SMILES

C[C@H](O)[C@]1(NC(=O)N(C)C)[C@@H](N)[C@H](NC2=CC=CC(=C2)C(C)=O)[C@](O)(COC(=O)C2=C(C)C=CC=C2O)[C@]1(C)O

InChI Identifier

InChI=1S/C28H38N4O8/c1-15-9-7-12-20(35)21(15)24(36)40-14-27(39)23(30-19-11-8-10-18(13-19)16(2)33)22(29)28(17(3)34,26(27,4)38)31-25(37)32(5)6/h7-13,17,22-23,30,34-35,38-39H,14,29H2,1-6H3,(H,31,37)/t17-,22-,23-,26-,27+,28-/m0/s1

InChI Key

WVIUOSJLUCTGFK-JUJPXXQGSA-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 karnatakensis	LOTUS Database	35616633
Streptomyces pactum	NPAtlas	5440331

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
O-hydroxybenzoic acid ester
Aromatic monoterpenoid
Benzoate ester
11-noriridane monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Salicylic acid or derivatives
Acetophenone
Benzoic acid or derivatives
Benzoyl
M-cresol
Phenylalkylamine
Aniline or substituted anilines
Aryl alkyl ketone
Toluene
1-hydroxy-4-unsubstituted benzenoid
Secondary aliphatic/aromatic amine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Cyclopentanol
Tertiary alcohol
Cyclic alcohol
Vinylogous acid
1,3-aminoalcohol
Urea
Carbonic acid derivative
Amino acid or derivatives
Secondary alcohol
1,2-aminoalcohol
Carboxylic acid ester
Carboxylic acid derivative
Secondary amine
Monocarboxylic acid or derivatives
Alcohol
Organopnictogen compound
Primary amine
Amine
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Primary aliphatic amine
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	0.96	ALOGPS
logP	0.61	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.86	ChemAxon
pKa (Strongest Basic)	7.63	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.68 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	147.7 m³·mol⁻¹	ChemAxon
Polarizability	58.03 Å³	ChemAxon
Number of Rings	3	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

NPA020338

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017796

Chemspider ID

4451151

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5289124

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wiley PF, Jahnke HK, MacKellar F, Kelly RB, Argoudelis AD: The structure of pactamycin. J Org Chem. 1970 May;35(5):1420-5. doi: 10.1021/jo00830a035. [PubMed:5440331 ]

Showing NP-Card for Pactamycin (NP0021628)

MOL for NP0021628 (Pactamycin)

3D MOL for NP0021628 (Pactamycin)

3D SDF for NP0021628 (Pactamycin)

3D-SDF for NP0021628 (Pactamycin)

PDB for NP0021628 (Pactamycin)

3D PDB for NP0021628 (Pactamycin)

SMILES for NP0021628 (Pactamycin)

INCHI for NP0021628 (Pactamycin)

Structure for NP0021628 (Pactamycin)

3D Structure for NP0021628 (Pactamycin)