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- ChemComp-S0N: o-succinylbenzoyl-N-coenzyme A -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: S0N
NameName: o-succinylbenzoyl-N-coenzyme A

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Chemical information

Composition
Formula: C32H45N8O20P3 / Number of atoms: 108 / Formula weight: 954.663 / Formal charge: 0
Others

3t88

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S0N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3T88
History
Create componentAug 5, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)c1ccccc1C(=O)CCC(=O)NCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O
CACTVS 3.370CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCNC(=O)CCC(=O)c4ccccc4C(O)=O
OpenEye OEToolkits 1.7.2CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(=O)CCC(=O)c4ccccc4C(=O)O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)CCC(=O)c4ccccc4C(O)=O
OpenEye OEToolkits 1.7.2CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCNC(=O)CCC(=O)c4ccccc4C(=O)O)O

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InChI

InChI 1.03InChI=1S/C32H45N8O20P3/c1-32(2,26(45)29(46)36-10-9-22(43)35-12-11-34-21(42)8-7-19(41)17-5-3-4-6-18(17)31(47)48)14-57-63(54,55)60-62(52,53)56-13-20-25(59-61(49,50)51)24(44)30(58-20)40-16-39-23-27(33)37-15-38-28(23)40/h3-6,15-16,20,24-26,30,44-45H,7-14H2,1-2H3,(H,34,42)(H,35,43)(H,36,46)(H,47,48)(H,52,53)(H,54,55)(H2,33,37,38)(H2,49,50,51)/t20-,24-,25-,26+,30-/m1/s1

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InChIKey

InChI 1.03QCTNXUGGWNSKFY-HSJNEKGZSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19,22-tetraoxo-2,4,6-trioxa-11,15,18-triaza-3lambda~5~,5lambda~5~-diphosphadocosan-22-yl}benzoic acid (non-preferred name)
OpenEye OEToolkits 1.7.22-[4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylamino]-4-oxidanylidene-butanoyl]benzoic acid

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PDB entries

Showing all 4 items

PDB-3t88:
Crystal structure of Escherichia coli MenB in complex with substrate analogue, OSB-NCoA

PDB-3t8a:
Crystal structure of Mycobacterium tuberculosis MenB in complex with substrate analogue, OSB-NCoA

PDB-5x8f:
Ternary complex structure of a double mutant I454RA456K of o-Succinylbenzoate CoA Synthetase (MenE) from Bacillus Subtilis bound with AMP and its product analogue OSB-NCoA at 1.76 angstrom

PDB-5x8g:
Binary complex structure of a double mutant I454RA456K of o-Succinylbenzoate CoA Synthetase (MenE) from Bacillus Subtilis bound with its product analogue OSB-NCoA at 1.90 angstrom

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