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- ChemComp-752: 2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl]sulfan... -

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Basic information

EntryDatabase: PDB chemical components / ID: 752
NameName: 2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-4~{H}-1,2,4-triazol-3-yl]benzoic acid

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Chemical information

Composition
Formula: C18H13N5O3S2 / Number of atoms: 41 / Formula weight: 411.458 / Formal charge: 0
Others

5lsc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 752 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LSC
History
Other modificationAug 25, 2016
Initial releaseNov 9, 2016
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC(=O)c1ccccc1c2[nH]c(SCC(=O)Nc3sc4ccccc4n3)nn2
OpenEye OEToolkits 2.0.5c1ccc(c(c1)c2[nH]c(nn2)SCC(=O)Nc3nc4ccccc4s3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccccc1c2[nH]c(SCC(=O)Nc3sc4ccccc4n3)nn2
OpenEye OEToolkits 2.0.5c1ccc(c(c1)c2[nH]c(nn2)SCC(=O)Nc3nc4ccccc4s3)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H13N5O3S2/c24-14(20-17-19-12-7-3-4-8-13(12)28-17)9-27-18-21-15(22-23-18)10-5-1-2-6-11(10)16(25)26/h1-8H,9H2,(H,25,26)(H,19,20,24)(H,21,22,23)

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InChIKey

InChI 1.03XDAKTDQGVCHONK-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.52-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-4~{H}-1,2,4-triazol-3-yl]benzoic acid

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PDB entries

Showing all 1 items

PDB-5lsc:
The structure of the metallo-beta-lactamase VIM-2 in complex with a triazolylthioacetamide inhibitor

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