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- ChemComp-783: 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: 783
NameName: 3-{5-[amino(iminio)methyl]-1H-indol-2-yl}-5-methoxy-1,1'-biphenyl-2-olate
Synonyms: CRA_14783

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Chemical information

Composition
Formula: C22H19N3O2 / Number of atoms: 46 / Formula weight: 357.405 / Formal charge: 0
Others

1o2t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 783 / Model coordinates PDB-ID: 1O2T
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)cc(OC)cc4c3cc2cc(ccc2n3)\C(=[NH2+])N
CACTVS 3.341COc1cc(c([O-])c(c1)c2ccccc2)c3[nH]c4ccc(cc4c3)C(N)=[NH2+]
OpenEye OEToolkits 1.5.0COc1cc(c(c(c1)c2cc3cc(ccc3[nH]2)C(=[NH2+])N)[O-])c4ccccc4

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SMILES CANONICAL

CACTVS 3.341COc1cc(c([O-])c(c1)c2ccccc2)c3[nH]c4ccc(cc4c3)C(N)=[NH2+]
OpenEye OEToolkits 1.5.0COc1cc(c(c(c1)c2cc3cc(ccc3[nH]2)C(=[NH2+])N)[O-])c4ccccc4

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InChI

InChI 1.03InChI=1S/C22H19N3O2/c1-27-16-11-17(13-5-3-2-4-6-13)21(26)18(12-16)20-10-15-9-14(22(23)24)7-8-19(15)25-20/h2-12,25-26H,1H3,(H3,23,24)

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InChIKey

InChI 1.03MINVOLKUPZPDNX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{5-[amino(iminio)methyl]-1H-indol-2-yl}-5-methoxybiphenyl-2-olate
OpenEye OEToolkits 1.5.02-[5-(amino-azaniumylidene-methyl)-1H-indol-2-yl]-4-methoxy-6-phenyl-phenolate

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PDB entries

Showing all 1 items

PDB-1o2t:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

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