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- ChemComp-655: 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-(CYCLOPENTYLOX... -

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Basic information

EntryDatabase: PDB chemical components / ID: 655
NameName: 2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-6-(cyclopentyloxy)benzenolate
Synonyms: CRA_10655

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Chemical information

Composition
Formula: C19H20N4O2 / Number of atoms: 45 / Formula weight: 336.388 / Formal charge: 0
Others

1o2i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 655 / Model coordinates PDB-ID: 1O2I
History
Create componentMar 14, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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(OC1CCCC1)cccc4c3nc2cc(ccc2n3)\C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cccc(OC4CCCC4)c3[O-]
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)OC2CCCC2)[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N

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SMILES CANONICAL

CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cccc(OC4CCCC4)c3[O-]
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)OC2CCCC2)[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N

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InChI

InChI 1.03InChI=1S/C19H20N4O2/c20-18(21)11-8-9-14-15(10-11)23-19(22-14)13-6-3-7-16(17(13)24)25-12-4-1-2-5-12/h3,6-10,12,24H,1-2,4-5H2,(H3,20,21)(H,22,23)

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InChIKey

InChI 1.03WCFWDBPDMBXMTQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-6-(cyclopentyloxy)phenolate
OpenEye OEToolkits 1.5.02-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]-6-cyclopentyloxy-phenolate

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PDB entries

Showing all 2 items

PDB-1o2i:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

PDB-1o3p:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

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