NP-MRD: Showing NP-Card for Diatracin (NP0061422)

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Record Information

Version

2.0

Created at

2022-04-28 06:13:03 UTC

Updated at

2022-04-28 06:13:03 UTC

NP-MRD ID

NP0061422

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Diatracin

Description

(1S,2R,18R,19R,22S,25R,28R,40S)-48-{[(2S,3S,4S,5R,6S)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,15-dichloro-2,18,20,23,26,32,35,37,42,44-decahydroxy-19-{[(2R)-1-hydroxy-4-methyl-2-(methylamino)pentylidene]amino}-22-[(C-hydroxycarbonimidoyl)methyl]-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,⁶.2¹⁴,¹⁷.1⁸,¹².1²⁹,³³.0¹⁰,²⁵.0³⁴,³⁹]Pentaconta-3,5,8,10,12(48),14,16,20,23,26,29(45),30,32,34(39),35,37,41,43,46,49-icosaene-40-carboxylic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Diatracin is found in Amycolatopsis orientalis. Based on a literature review very few articles have been published on (1S,2R,18R,19R,22S,25R,28R,40S)-48-{[(2S,3S,4S,5R,6S)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,15-dichloro-2,18,20,23,26,32,35,37,42,44-decahydroxy-19-{[(2R)-1-hydroxy-4-methyl-2-(methylamino)pentylidene]amino}-22-[(C-hydroxycarbonimidoyl)methyl]-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,⁶.2¹⁴,¹⁷.1⁸,¹².1²⁹,³³.0¹⁰,²⁵.0³⁴,³⁹]Pentaconta-3,5,8,10,12(48),14,16,20,23,26,29(45),30,32,34(39),35,37,41,43,46,49-icosaene-40-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208132D          

101110  0  0  1  0            999 V2000
    0.4354   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    0.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728    0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288    1.7104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7419    2.5617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4270    3.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    4.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    3.9339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442    4.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7798    4.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513    5.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054    3.3542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1025    2.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0874   -0.0623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7127   -1.0907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6578    2.5891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4753    3.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640    3.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3095    4.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857    4.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8246    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    5.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625    3.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283    2.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  2  0  0  0  0
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M  END

     RDKit          3D

176185  0  0  0  0  0  0  0  0999 V2000
   11.0021    0.6648    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639    0.6847    1.2844 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2228   -3.6494    1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6886   -1.8454    2.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8578   -4.4298   -0.6504 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208132D          

101110  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0061422

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC(Cl)=C(OC3=C(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(C=C(O)C=C3O)[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC=C(O4)C(Cl)=C1)C(O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42-,44-,46+,47+,48-,49+,50-,51+,52+,53-,54-,56-,57+,65-,66-/m0/s1

> <INCHI_KEY>
MYPYJXKWCTUITO-RJFJMZGKSA-N

> <FORMULA>
C66H75Cl2N9O24

> <MOLECULAR_WEIGHT>
1449.27

> <EXACT_MASS>
1447.4301997

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
176

> <JCHEM_AVERAGE_POLARIZABILITY>
137.03953329517628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,18R,19R,22S,25R,28R,40S)-48-{[(2S,3S,4S,5R,6S)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-15,49-dichloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
-4.39261215663421

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.836469980458157

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9872117631220667

> <JCHEM_PKA_STRONGEST_BASIC>
10.111231141969832

> <JCHEM_POLAR_SURFACE_AREA>
530.49

> <JCHEM_REFRACTIVITY>
346.60850000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,18R,19R,22S,25R,28R,40S)-48-{[(2S,3S,4S,5R,6S)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-15,49-dichloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       0.813  -0.396   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.113   0.563   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.047   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.124   2.592   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.058   1.635   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.696   0.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.547   3.193   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.385   4.782   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.797   6.247   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.163   7.517   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       0.321   7.343   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.763   7.962   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.322   7.999   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.016   9.462   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.785   7.467   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.797   6.261   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.866   4.939   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.809   3.679   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.292   2.165   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.973   0.974   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.872   2.215   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.794   3.089   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.315   4.608   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.022   1.334   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.953  -0.046   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.125   0.150   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.427  -0.588   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.424  -2.136   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.038  -2.866   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.719  -2.026   0.000  0.00  0.00           C+0
HETATM   31 Cl   UNK     0       3.527  -3.739   0.000  0.00  0.00          Cl+0
HETATM   32  C   UNK     0       8.362  -1.520   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.627  -0.576   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       9.727   1.007   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       9.439   2.530   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.850   2.548   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.814   4.068   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       8.712   5.209   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       7.355   6.003   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.804   7.579   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.391   4.297   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.437   3.132   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.987   3.372   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.922   2.103   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.623   0.593   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.230  -0.116   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      12.356  -1.401   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      10.819  -1.591   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.096  -3.218   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.050  -1.789   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.892  -3.482   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      15.288  -2.938   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      15.782  -0.422   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.240   0.074   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.539   1.585   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.380   2.599   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      17.424   3.827   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      18.672  -0.656   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      14.477   4.853   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.479   6.042   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      11.955   5.757   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      15.743   5.830   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.172  -3.489   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       3.027   0.402   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       4.311  -0.416   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.264  -1.956   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.574  -2.765   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       6.930  -2.036   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.977  -0.497   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       5.667   0.313   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       8.100   0.646   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       8.673   1.904   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       8.582  -2.514   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       6.416  -4.333   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       2.584  -2.734   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       2.593  -4.343   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       3.895  -5.164   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       3.835  -6.703   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       2.472  -7.420   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       1.170  -6.599   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       1.230  -5.060   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      -0.193  -7.316   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       2.412  -8.959   0.000  0.00  0.00           O+0
HETATM   84  N   UNK     0       5.371  -6.817   0.000  0.00  0.00           N+0
HETATM   85  C   UNK     0       4.599  -8.040   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       1.342   9.649   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       0.380  11.063   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0       0.582  12.695   0.000  0.00  0.00           O+0
HETATM   89  N   UNK     0      -1.220  11.424   0.000  0.00  0.00           N+0
HETATM   90  N   UNK     0      -3.095   4.833   0.000  0.00  0.00           N+0
HETATM   91  C   UNK     0      -4.243   6.002   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      -2.754   6.491   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      -5.533   6.971   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      -6.178   8.554   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      -7.627   9.268   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      -9.006   8.470   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      -8.002  10.814   0.000  0.00  0.00           C+0
HETATM   98  N   UNK     0      -6.650   5.760   0.000  0.00  0.00           N+0
HETATM   99  C   UNK     0      -6.959   4.221   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0      -2.865   2.145   0.000  0.00  0.00           O+0
HETATM  101 Cl   UNK     0      -0.416  -1.583   0.000  0.00  0.00          Cl+0
CONECT    1    2    6  101                                                  
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8  100                                                  
CONECT    8    7    9   90                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   86                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   39                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19    2                                                       
CONECT   21   19   22   64                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   17                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30                                                            
CONECT   32   28   33   63                                                  
CONECT   33   32   34   48                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   16   40                                                  
CONECT   40   39                                                            
CONECT   41   37   42   61                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   59                                                  
CONECT   44   43   45   56                                                  
CONECT   45   44   46   53                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   33   49                                                  
CONECT   49   48                                                            
CONECT   50   46   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   45   54                                                       
CONECT   54   53   55   58                                                  
CONECT   55   54   56                                                       
CONECT   56   55   44   57                                                  
CONECT   57   56                                                            
CONECT   58   54                                                            
CONECT   59   43   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60   41                                                       
CONECT   62   59                                                            
CONECT   63   32                                                            
CONECT   64   21   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67   75                                                  
CONECT   67   66   68   74                                                  
CONECT   68   67   69   73                                                  
CONECT   69   68   70   71                                                  
CONECT   70   69   65                                                       
CONECT   71   69   72                                                       
CONECT   72   71                                                            
CONECT   73   68                                                            
CONECT   74   67                                                            
CONECT   75   66   76                                                       
CONECT   76   75   77   81                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   84   85                                             
CONECT   79   78   80   83                                                  
CONECT   80   79   81   82                                                  
CONECT   81   80   76                                                       
CONECT   82   80                                                            
CONECT   83   79                                                            
CONECT   84   78                                                            
CONECT   85   78                                                            
CONECT   86   12   87                                                       
CONECT   87   86   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87                                                            
CONECT   90    8   91                                                       
CONECT   91   90   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91   94   98                                                  
CONECT   94   93   95                                                       
CONECT   95   94   96   97                                                  
CONECT   96   95                                                            
CONECT   97   95                                                            
CONECT   98   93   99                                                       
CONECT   99   98                                                            
CONECT  100    7                                                            
CONECT  101    1                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  220    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₆₆H₇₅Cl₂N₉O₂₄

Average Mass

1449.2700 Da

Monoisotopic Mass

1447.43020 Da

IUPAC Name

(1S,2R,18R,19R,22S,25R,28R,40S)-48-{[(2S,3S,4S,5R,6S)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-15,49-dichloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

Traditional Name

(1S,2R,18R,19R,22S,25R,28R,40S)-48-{[(2S,3S,4S,5R,6S)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-15,49-dichloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC(Cl)=C(OC3=C(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(C=C(O)C=C3O)[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC=C(O4)C(Cl)=C1)C(O)=O)C=C2

InChI Identifier

InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42-,44-,46+,47+,48-,49+,50-,51+,52+,53-,54-,56-,57+,65-,66-/m0/s1

InChI Key

MYPYJXKWCTUITO-RJFJMZGKSA-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
Amycolatopsis orientalis	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Aminoglycoside core
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Diaryl ether
Alpha-amino acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Amino saccharide
Benzenoid
Oxane
Aryl halide
Aryl chloride
Cyclic carboximidic acid
Amino acid
Secondary alcohol
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Polyol
Monocarboxylic acid or derivatives
Ether
Secondary aliphatic amine
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.11	ALOGPS
logP	-4.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	10.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	530.49 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	346.61 m³·mol⁻¹	ChemAxon
Polarizability	137.04 Å³	ChemAxon
Number of Rings	10	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162914666

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Diatracin (NP0061422)

MOL for NP0061422 (Diatracin)

3D MOL for NP0061422 (Diatracin)

3D SDF for NP0061422 (Diatracin)

3D-SDF for NP0061422 (Diatracin)

PDB for NP0061422 (Diatracin)

3D PDB for NP0061422 (Diatracin)

SMILES for NP0061422 (Diatracin)

INCHI for NP0061422 (Diatracin)

Structure for NP0061422 (Diatracin)

3D Structure for NP0061422 (Diatracin)