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- ChemComp-CR4: 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}BENZENOLATE -

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Basic information

EntryDatabase: PDB chemical components / ID: CR4
NameName: 2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}benzenolate
Synonyms: CRA_1144

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Chemical information

Composition
Formula: C14H12N4O / Number of atoms: 31 / Formula weight: 252.271 / Formal charge: 0
Others

1o2s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CR4 / Model coordinates PDB-ID: 1O2S
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-]c3ccccc3c2nc1cc(ccc1n2)\C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ccccc3[O-]
OpenEye OEToolkits 1.5.0c1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)[O-]

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SMILES CANONICAL

CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ccccc3[O-]
OpenEye OEToolkits 1.5.0c1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)[O-]

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InChI

InChI 1.03InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)

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InChIKey

InChI 1.03URJKRCBBKTXOHS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}phenolate
OpenEye OEToolkits 1.5.02-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]phenolate

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PDB entries

Showing all 2 items

PDB-1o2s:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

PDB-1p57:
Extracellular domain of human hepsin

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