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- ChemComp-762: 3-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-YL}-1,1'-BI... -

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Basic information

EntryDatabase: PDB chemical components / ID: 762
NameName: 3-{5-[amino(iminio)methyl]-6-chloro-1H-benzimidazol-2-yl}-1,1'-biphenyl-2-olate
Synonyms: CRA_10762

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Chemical information

Composition
Formula: C20H15ClN4O / Number of atoms: 41 / Formula weight: 362.812 / Formal charge: 0
Others

1o2m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 762 / Model coordinates PDB-ID: 1O2M
History
Create componentMar 14, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

ACDLabs 10.04[O-]c4c(c1ccccc1)cccc4c3nc2cc(c(Cl)cc2n3)\C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1cc2nc([nH]c2cc1Cl)c3cccc(c3[O-])c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc(c2[O-])c3[nH]c4cc(c(cc4n3)C(=[NH2+])N)Cl

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SMILES CANONICAL

CACTVS 3.341NC(=[NH2+])c1cc2nc([nH]c2cc1Cl)c3cccc(c3[O-])c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc(c2[O-])c3[nH]c4cc(c(cc4n3)C(=[NH2+])N)Cl

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InChI

InChI 1.03InChI=1S/C20H15ClN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,26H,(H3,22,23)(H,24,25)

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InChIKey

InChI 1.03RPGVMAPDADAHPV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{5-[amino(iminio)methyl]-6-chloro-1H-benzimidazol-2-yl}biphenyl-2-olate
OpenEye OEToolkits 1.5.02-[5-(amino-azaniumylidene-methyl)-6-chloro-1H-benzimidazol-2-yl]-6-phenyl-phenolate

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PDB entries

Showing all 3 items

PDB-1o2l:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

PDB-1o2m:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

PDB-1o2n:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

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