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- ChemComp-S3C: (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: S3C
NameName: (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid

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Chemical information

Composition
Formula: C9H5Cl3O2S / Number of atoms: 20 / Formula weight: 283.559 / Formal charge: 0
Others

4pvo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S3C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PVO
History
Create componentApr 8, 2014
Initial releaseNov 19, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Clc1c(\C=C(/S)C(=O)O)c(Cl)ccc1Cl
CACTVS 3.385OC(=O)C(S)=Cc1c(Cl)ccc(Cl)c1Cl
OpenEye OEToolkits 1.7.6c1cc(c(c(c1Cl)C=C(C(=O)O)S)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)\C(S)=C\c1c(Cl)ccc(Cl)c1Cl
OpenEye OEToolkits 1.7.6c1cc(c(c(c1Cl)/C=C(/C(=O)O)\S)Cl)Cl

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InChI

InChI 1.03InChI=1S/C9H5Cl3O2S/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14/h1-3,15H,(H,13,14)/b7-3-

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InChIKey

InChI 1.03ZCOCHUAGSBNGCP-CLTKARDFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid
OpenEye OEToolkits 1.7.6(Z)-2-sulfanyl-3-[2,3,6-tris(chloranyl)phenyl]prop-2-enoic acid

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PDB entries

Showing all 5 items

PDB-4pvo:
Crystal Structure of VIM-2 metallo-beta-lactamase in complex with ML302 and ML302F

PDB-4pvt:
Crystal Structure of VIM-2 metallo-beta-lactamase in complex with ML302F

PDB-4tyt:
Crystal Structure of BcII metallo-beta-lactamase in complex with ML302F

PDB-5n5h:
Crystal structure of metallo-beta-lactamase VIM-1 in complex with ML302F inhibitor

PDB-6ew3:
Crystal structure of the metallo-beta-lactamase VIM-2 with ML302F

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