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- ChemComp-9RX: 2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxidanylidene-ethyl]sulfany... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9RX
NameName: 2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid

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Chemical information

Composition
Formula: C18H14N6O3S / Number of atoms: 42 / Formula weight: 394.407 / Formal charge: 0
Others

6a61
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9RX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6A61
History
Create componentJul 5, 2018
Initial releaseSep 9, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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)c1ccccc1c2[nH]nc(SCC(=O)Nc3[nH]c4ccccc4n3)n2
OpenEye OEToolkits 2.0.6c1ccc(c(c1)c2[nH]nc(n2)SCC(=O)Nc3[nH]c4ccccc4n3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccccc1c2[nH]nc(SCC(=O)Nc3[nH]c4ccccc4n3)n2
OpenEye OEToolkits 2.0.6c1ccc(c(c1)c2[nH]nc(n2)SCC(=O)Nc3[nH]c4ccccc4n3)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H14N6O3S/c25-14(21-17-19-12-7-3-4-8-13(12)20-17)9-28-18-22-15(23-24-18)10-5-1-2-6-11(10)16(26)27/h1-8H,9H2,(H,26,27)(H,22,23,24)(H2,19,20,21,25)

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InChIKey

InChI 1.03MWUOXWJZZXSQFY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6kw1:
The structure of the metallo-beta-lactamase VIM-2 in complex with a triazolylthioacetamide 1b

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