NP-MRD: Showing NP-Card for Antibiotic A 82846B (NP0061907)

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Record Information

Version

2.0

Created at

2022-04-28 06:36:00 UTC

Updated at

2022-04-28 06:36:00 UTC

NP-MRD ID

NP0061907

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic A 82846B

Description

(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-48-{[(2S,3R,4S,5R,6R)-3-{[(2S,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,15-dichloro-18,20,23,26,32,35,37,42,44-nonahydroxy-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. Antibiotic A 82846B is found in Amycolatopsis orientalis PA-45052. Based on a literature review very few articles have been published on (1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-48-{[(2S,3R,4S,5R,6R)-3-{[(2S,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,15-dichloro-18,20,23,26,32,35,37,42,44-nonahydroxy-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


  Mrv1652304282208362D          

111121  0  0  1  0            999 V2000
   -3.9192   -5.8447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0974   -5.9175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.9714   -4.4941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7931   -4.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671   -5.0966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0888   -5.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -3.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -3.0707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6671   -2.9980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0150   -2.2499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5411   -1.5746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7193   -1.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -2.3954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5496   -2.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8775   -0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312    1.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195    1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6766    0.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -0.4395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3574    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8002    3.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0059    2.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1284    5.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7430    3.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    2.7131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3516    1.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645    2.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    1.1164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    0.2840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4507   -0.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7950    0.5472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5060   -2.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -2.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633   -4.3702    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -3.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -3.8430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2165   -4.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7123   -5.4694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4860   -5.1832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.0407    2.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0141    1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3938    4.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

199209  0  0  0  0  0  0  0  0999 V2000
  -10.8269   -3.5983   -1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0061907

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=CC4=CC(OC5=C(Cl)C=C(C=C5)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)C1=CC=C(O)C(=C1)C1=C(C=C(O)C=C1O)[C@H](NC5=O)C(O)=O)=C3O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)C(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/t27-,28-,38+,39-,46+,48-,49-,51+,52+,53-,54+,55-,56+,57-,58-,59+,61+,62-,63-,71-,72-,73-/m0/s1

> <INCHI_KEY>
XJHXLMVKYIVZTE-IUTPGODTSA-N

> <FORMULA>
C73H88Cl2N10O26

> <MOLECULAR_WEIGHT>
1592.45

> <EXACT_MASS>
1590.5248284

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
199

> <JCHEM_AVERAGE_POLARIZABILITY>
155.7802299821724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-48-{[(2S,3R,4S,5R,6R)-3-{[(2S,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-5,47-dichloro-18,32,35,37-tetrahydroxy-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(48),9,11,14,16,29,31,33(45),34(39),35,37,46,49-pentadecaene-40-carboxylic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-4.713537906114551

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.81519774565832

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.97772997526739

> <JCHEM_PKA_STRONGEST_BASIC>
10.299135304433179

> <JCHEM_POLAR_SURFACE_AREA>
574.97

> <JCHEM_REFRACTIVITY>
382.26309999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-48-{[(2S,3R,4S,5R,6R)-3-{[(2S,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-5,47-dichloro-18,32,35,37-tetrahydroxy-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(48),9,11,14,16,29,31,33(45),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      -7.316 -10.910   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.782 -11.046   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.897  -9.785   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.547  -8.389   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.081  -8.253   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -7.965  -9.514   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.499  -9.378   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.662  -7.128   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.311  -5.732   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.845  -5.596   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.495  -4.200   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.610  -2.939   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.076  -3.075   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.427  -4.471   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.893  -4.607   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.008  -3.347   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.457  -3.520   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.374  -2.193   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.224  -0.755   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.781  -0.675   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.705  -1.932   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.228  -1.459   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.371  -0.333   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.258   0.750   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.538   2.266   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.010   2.806   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.177   1.739   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.863   0.191   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0      -8.024  -0.820   0.000  0.00  0.00          Cl+0
HETATM   30  C   UNK     0      -5.534   4.356   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.401   5.460   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -5.227   6.759   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -6.766   6.693   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.478   5.328   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.592   7.992   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.131   7.926   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.957   9.226   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.496   9.160   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.245  10.591   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -6.880   9.358   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -7.706  10.657   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.941   6.010   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.130   7.539   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      -1.387   5.831   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -0.029   5.064   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.656   3.655   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.174   3.918   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0       0.483   2.084   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       0.717   0.530   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.276   0.735   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.708  -0.743   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0       3.690   1.398   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       5.217   1.021   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.377  -0.548   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       3.953  -1.136   0.000  0.00  0.00           O+0
HETATM   56  N   UNK     0       6.367  -1.767   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       7.076  -3.184   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.523  -4.672   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.156  -5.493   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.339  -6.833   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.766  -6.830   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.000  -5.458   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       0.551  -4.767   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       2.811  -4.116   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.349  -4.163   0.000  0.00  0.00           C+0
HETATM   66 Cl   UNK     0       1.985  -8.158   0.000  0.00  0.00          Cl+0
HETATM   67  O   UNK     0       7.708  -5.656   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       7.448  -7.174   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       6.004  -7.708   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       5.745  -9.226   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       6.930 -10.210   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       8.374  -9.675   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       8.633  -8.157   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       8.958 -11.100   0.000  0.00  0.00           C+0
HETATM   75  N   UNK     0       9.882  -9.988   0.000  0.00  0.00           N+0
HETATM   76  O   UNK     0       6.670 -11.728   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       4.300  -9.760   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       8.613  -3.506   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       8.872  -5.024   0.000  0.00  0.00           O+0
HETATM   80  N   UNK     0       9.940  -2.704   0.000  0.00  0.00           N+0
HETATM   81  C   UNK     0      10.106  -1.165   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      10.992   0.110   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      10.542   1.583   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       9.169   2.383   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       7.889   1.486   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       6.433   2.060   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       6.304   3.622   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       7.543   4.557   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       8.965   3.934   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      10.196   4.859   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      11.592   2.709   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      13.093   2.363   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      13.543   0.890   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      12.492  -0.236   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      15.043   0.543   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      11.142   4.182   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0      11.549  -1.703   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      12.737  -0.723   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      11.804  -3.222   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0       1.092   6.120   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       0.739   7.619   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0      -0.735   8.062   0.000  0.00  0.00           O+0
HETATM  103  N   UNK     0       1.861   8.674   0.000  0.00  0.00           N+0
HETATM  104  O   UNK     0      -6.848   5.159   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0      -7.259  -1.543   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0      -8.793  -1.407   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      -9.029  -4.064   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      -7.730  -6.857   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0      -4.553 -11.974   0.000  0.00  0.00           C+0
HETATM  110  N   UNK     0      -5.864 -12.584   0.000  0.00  0.00           N+0
HETATM  111  O   UNK     0      -8.200 -12.171   0.000  0.00  0.00           O+0
CONECT    1    2    6  111                                                  
CONECT    2    1    3  109  110                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11  108                                                  
CONECT   11   10   12  107                                                  
CONECT   12   11   13  105                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   63                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   49                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   26   31  104                                                  
CONECT   31   30   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41                                                       
CONECT   41   40                                                            
CONECT   42   31   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46  100                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   19   50                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   86                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58   78                                                  
CONECT   58   57   59   67                                                  
CONECT   59   58   60   65                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62   17                                                       
CONECT   64   62   65                                                       
CONECT   65   64   59                                                       
CONECT   66   61                                                            
CONECT   67   58   68                                                       
CONECT   68   67   69   73                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   77                                                  
CONECT   71   70   72   76                                                  
CONECT   72   71   73   74   75                                             
CONECT   73   72   68                                                       
CONECT   74   72                                                            
CONECT   75   72                                                            
CONECT   76   71                                                            
CONECT   77   70                                                            
CONECT   78   57   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81                                                       
CONECT   81   80   82   97                                                  
CONECT   82   81   83   94                                                  
CONECT   83   82   84   91                                                  
CONECT   84   83   85   89                                                  
CONECT   85   84   86                                                       
CONECT   86   85   53   87                                                  
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   84   90                                                  
CONECT   90   89                                                            
CONECT   91   83   92   96                                                  
CONECT   92   91   93                                                       
CONECT   93   92   94   95                                                  
CONECT   94   93   82                                                       
CONECT   95   93                                                            
CONECT   96   91                                                            
CONECT   97   81   98   99                                                  
CONECT   98   97                                                            
CONECT   99   97                                                            
CONECT  100   45  101                                                       
CONECT  101  100  102  103                                                  
CONECT  102  101                                                            
CONECT  103  101                                                            
CONECT  104   30                                                            
CONECT  105   12  106                                                       
CONECT  106  105                                                            
CONECT  107   11                                                            
CONECT  108   10                                                            
CONECT  109    2                                                            
CONECT  110    2                                                            
CONECT  111    1                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  242    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₇₃H₈₈Cl₂N₁₀O₂₆

Average Mass

1592.4500 Da

Monoisotopic Mass

1590.52483 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=CC4=CC(OC5=C(Cl)C=C(C=C5)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)C1=CC=C(O)C(=C1)C1=C(C=C(O)C=C1O)[C@H](NC5=O)C(O)=O)=C3O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)C(Cl)=C2

InChI Identifier

InChI=1S/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/t27-,28-,38+,39-,46+,48-,49-,51+,52+,53-,54+,55-,56+,57-,58-,59+,61+,62-,63-,71-,72-,73-/m0/s1

InChI Key

XJHXLMVKYIVZTE-IUTPGODTSA-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 PA-45052	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	0.31	ALOGPS
logP	-4.7	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	574.97 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	382.26 m³·mol⁻¹	ChemAxon
Polarizability	155.78 Å³	ChemAxon
Number of Rings	11	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

14193246

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Antibiotic A 82846B (NP0061907)

MOL for NP0061907 (Antibiotic A 82846B)

3D MOL for NP0061907 (Antibiotic A 82846B)

3D SDF for NP0061907 (Antibiotic A 82846B)

3D-SDF for NP0061907 (Antibiotic A 82846B)

PDB for NP0061907 (Antibiotic A 82846B)

3D PDB for NP0061907 (Antibiotic A 82846B)

SMILES for NP0061907 (Antibiotic A 82846B)

INCHI for NP0061907 (Antibiotic A 82846B)

Structure for NP0061907 (Antibiotic A 82846B)

3D Structure for NP0061907 (Antibiotic A 82846B)