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- ChemComp-HQF: 1-[(2-azanyl-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: HQF
NameName: 1-[(2-azanyl-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid

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Chemical information

Composition
Formula: C12H10N4O2S / Number of atoms: 29 / Formula weight: 274.298 / Formal charge: 0
Others

7dyy

Type: non-polymer / PDB classification: HETAIN / Three letter code: HQF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DYY
History
Create componentJan 27, 2021
Initial releaseJan 26, 2022
External linksUniChem / ChemSpider / 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 3.385Nc1sc2cc(Cn3ccnc3C(O)=O)ccc2n1
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cn3ccnc3C(=O)O)sc(n2)N

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SMILES CANONICAL

CACTVS 3.385Nc1sc2cc(Cn3ccnc3C(O)=O)ccc2n1
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cn3ccnc3C(=O)O)sc(n2)N

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InChI

InChI 1.03InChI=1S/C12H10N4O2S/c13-12-15-8-2-1-7(5-9(8)19-12)6-16-4-3-14-10(16)11(17)18/h1-5H,6H2,(H2,13,15)(H,17,18)

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InChIKey

InChI 1.03AKDVYGWISHGCBY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7dyy:
Crystal structure of VIM-2 MBL in complex with 1-((2-aminobenzo[d]thiazol-6-yl)methyl)-1H-imidazole-2-carboxylic acid

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