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- ChemComp-25B: (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 25B
NameName: (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide
Synonyms: (1R,2R)-2-(4-chlorobenzoyl)-N-((S,E)-1-(phenylsulfonyl)hept-1-en-3-yl)cyclohexanecarboxamide

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Chemical information

Composition
Formula: C27H34ClNO4S / Number of atoms: 68 / Formula weight: 504.081 / Formal charge: 0
Others

3hd3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 25B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HD3
History
Create componentMay 13, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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 10.04O=C(c1ccc(Cl)cc1)C3C(C(=O)NC(CCS(=O)(=O)c2ccccc2)CCCC)CCCC3
CACTVS 3.341CCCC[CH](CC[S](=O)(=O)c1ccccc1)NC(=O)[CH]2CCCC[CH]2C(=O)c3ccc(Cl)cc3
OpenEye OEToolkits 1.5.0CCCCC(CCS(=O)(=O)c1ccccc1)NC(=O)C2CCCCC2C(=O)c3ccc(cc3)Cl

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SMILES CANONICAL

CACTVS 3.341CCCC[C@@H](CC[S](=O)(=O)c1ccccc1)NC(=O)[C@@H]2CCCC[C@H]2C(=O)c3ccc(Cl)cc3
OpenEye OEToolkits 1.5.0CCCC[C@@H](CCS(=O)(=O)c1ccccc1)NC(=O)[C@@H]2CCCC[C@H]2C(=O)c3ccc(cc3)Cl

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InChI

InChI 1.03InChI=1S/C27H34ClNO4S/c1-2-3-9-22(18-19-34(32,33)23-10-5-4-6-11-23)29-27(31)25-13-8-7-12-24(25)26(30)20-14-16-21(28)17-15-20/h4-6,10-11,14-17,22,24-25H,2-3,7-9,12-13,18-19H2,1H3,(H,29,31)/t22-,24+,25+/m0/s1

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InChIKey

InChI 1.03GOPKEHWOLDXUST-ICDZXHCJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide
OpenEye OEToolkits 1.5.0(1R,2R)-2-(4-chlorophenyl)carbonyl-N-[(3S)-1-(phenylsulfonyl)heptan-3-yl]cyclohexane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-3hd3:
High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047

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