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- ChemComp-LKH: 4-[(~{E})-[3-(4-chlorophenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: LKH
NameName: 4-[(~{E})-[3-(4-chlorophenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

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Chemical information

Composition
Formula: C16H11ClN4O2S / Number of atoms: 35 / Formula weight: 358.802 / Formal charge: 0
Others

6sm9
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LKH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SM9
History
Create componentAug 21, 2019
Initial releaseJul 21, 2021
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

CACTVS 3.385OC(=O)c1ccc(cc1)C=NN2C(=S)NN=C2c3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1C=NN2C(=NNC2=S)c3ccc(cc3)Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(cc1)\C=N\N2C(=S)NN=C2c3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1/C=N/N2C(=NNC2=S)c3ccc(cc3)Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H11ClN4O2S/c17-13-7-5-11(6-8-13)14-19-20-16(24)21(14)18-9-10-1-3-12(4-2-10)15(22)23/h1-9H,(H,20,24)(H,22,23)/b18-9+

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InChIKey

InChI 1.03CQVXUWVBXDJAGD-GIJQJNRQSA-N

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PDB entries

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PDB-7aw5:
Crystal structure of OXA-48 beta-lactamase in the complex with the inhibitor ID3

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