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- ChemComp-CNE: (3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1... -

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Basic information

EntryDatabase: PDB chemical components / ID: CNE
NameName: (3S)-5-[(2-chloro-6-fluorobenzyl)sulfanyl]-3-{[N-({2-ethoxy-5-[(1E)-3-methoxy-3-oxoprop-1-enyl]phenyl}acetyl)-D-valyl]amino}-4-oxopentanoic acid

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Chemical information

Composition
Formula: C31H36ClFN2O8S / Number of atoms: 80 / Formula weight: 651.143 / Formal charge: 0
Others

1rhr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CNE / Model coordinates PDB-ID: 1RHR
History
Create componentNov 24, 2003
Modify descriptorJun 4, 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 10.04Clc1cccc(F)c1CSCC(=O)C(NC(=O)C(NC(=O)Cc2cc(\C=C\C(=O)OC)ccc2OCC)C(C)C)CC(=O)O
CACTVS 3.341CCOc1ccc(C=CC(=O)OC)cc1CC(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)C(=O)CSCc2c(F)cccc2Cl
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1CC(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)CSCc2c(cccc2Cl)F)C=CC(=O)OC

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SMILES CANONICAL

CACTVS 3.341CCOc1ccc(\C=C\C(=O)OC)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc2c(F)cccc2Cl
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2c(cccc2Cl)F)\C=C\C(=O)OC

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InChI

InChI 1.03InChI=1S/C31H36ClFN2O8S/c1-5-43-26-11-9-19(10-12-29(40)42-4)13-20(26)14-27(37)35-30(18(2)3)31(41)34-24(15-28(38)39)25(36)17-44-16-21-22(32)7-6-8-23(21)33/h6-13,18,24,30H,5,14-17H2,1-4H3,(H,34,41)(H,35,37)(H,38,39)/b12-10+/t24-,30-/m0/s1

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InChIKey

InChI 1.03BBHZJDWNUYJWFP-FSJABKHUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S)-5-[(2-chloro-6-fluorobenzyl)sulfanyl]-3-{[N-({2-ethoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenyl}acetyl)-L-valyl]amino}-4-oxopentanoic acid
OpenEye OEToolkits 1.5.0(3S)-5-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-3-[[(2S)-2-[2-[2-ethoxy-5-[(E)-3-methoxy-3-oxo-prop-1-enyl]phenyl]ethanoylamino]-3-methyl-butanoyl]amino]-4-oxo-pentanoic acid

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PDB entries

Showing all 1 items

PDB-1rhr:
CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A CINNAMIC ACID METHYL ESTER INHIBITOR

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