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- ChemComp-0J6: N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 0J6
NameName: N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide

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Chemical information

Composition
Formula: C15H11N7O / Number of atoms: 34 / Formula weight: 305.294 / Formal charge: 0
Others

4de1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0J6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DE1
History
Create componentJan 20, 2012
External linksUniChem / ChemSpider / ChEMBL / 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 12.01O=C(c2ccc1nncc1c2)Nc3cccc(c3)c4nnnn4
CACTVS 3.370O=C(Nc1cccc(c1)c2[nH]nnn2)c3ccc4n[nH]cc4c3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)c2ccc3c(c2)c[nH]n3)c4[nH]nnn4

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SMILES CANONICAL

CACTVS 3.370O=C(Nc1cccc(c1)c2[nH]nnn2)c3ccc4n[nH]cc4c3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)c2ccc3c(c2)c[nH]n3)c4[nH]nnn4

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InChI

InChI 1.03InChI=1S/C15H11N7O/c23-15(10-4-5-13-11(6-10)8-16-18-13)17-12-3-1-2-9(7-12)14-19-21-22-20-14/h1-8H,(H,16,18)(H,17,23)(H,19,20,21,22)

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InChIKey

InChI 1.03UWMWXBXKWPTZOO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide
OpenEye OEToolkits 1.7.6N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-4de1:
CTX-M-9 class A beta-lactamase complexed with compound 18

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