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- ChemComp-36V: trans-2-[(2-nitrophenyl)sulfanyl]-5-phenylcyclohexane-1,3-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: 36V
NameName: trans-2-[(2-nitrophenyl)sulfanyl]-5-phenylcyclohexane-1,3-dione

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Chemical information

Composition
Formula: C18H15NO4S / Number of atoms: 39 / Formula weight: 341.381 / Formal charge: 0
Others

4qo7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 36V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QO7
History
Create componentJun 26, 2014
Initial releaseJul 16, 2014
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 12.01[O-][N+](=O)c3c(SC2C(=O)CC(c1ccccc1)CC2=O)cccc3
CACTVS 3.385[O-][N+](=O)c1ccccc1S[CH]2C(=O)C[CH](CC2=O)c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2CC(=O)C(C(=O)C2)Sc3ccccc3[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385[O-][N+](=O)c1ccccc1S[C@H]2C(=O)C[C@@H](CC2=O)c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2CC(=O)C(C(=O)C2)Sc3ccccc3[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C18H15NO4S/c20-15-10-13(12-6-2-1-3-7-12)11-16(21)18(15)24-17-9-5-4-8-14(17)19(22)23/h1-9,13,18H,10-11H2/t13-,18-

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InChIKey

InChI 1.03CVKXTYKGXUQQPQ-KTXOBNNYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01trans-2-[(2-nitrophenyl)sulfanyl]-5-phenylcyclohexane-1,3-dione
OpenEye OEToolkits 1.7.62-(2-nitrophenyl)sulfanyl-5-phenyl-cyclohexane-1,3-dione

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PDB entries

Showing all 1 items

PDB-4qo7:
Lactate Dehydrogenase A in complex with substituted 3-Hydroxy-2-mercaptocyclohex-2-enone compound 7

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