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- ChemComp-CCO: CARBOXYMETHYLTHIO-3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CCO
NameName: carboxymethylthio-3-(3-chlorophenyl)-1,2,4-oxadiazol

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Chemical information

Composition
Formula: C10H7ClN2O3S / Number of atoms: 24 / Formula weight: 270.692 / Formal charge: 0
Others

1i48

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CCO / Model coordinates PDB-ID: 1I48
History
Create componentFeb 26, 2001
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / SureChEMBL / 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 10.04Clc1cccc(c1)c2nc(SCC(=O)O)on2
CACTVS 3.341OC(=O)CSc1onc(n1)c2cccc(Cl)c2
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)c2nc(on2)SCC(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)CSc1onc(n1)c2cccc(Cl)c2
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)c2nc(on2)SCC(=O)O

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InChI

InChI 1.03InChI=1S/C10H7ClN2O3S/c11-7-3-1-2-6(4-7)9-12-10(16-13-9)17-5-8(14)15/h1-4H,5H2,(H,14,15)

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InChIKey

InChI 1.03BGDMJXZYDKFEGJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl}acetic acid
OpenEye OEToolkits 1.5.02-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-1i48:
CYSTATHIONINE GAMMA-SYNTHASE IN COMPLEX WITH THE INHIBITOR CTCPO

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