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- ChemComp-N1H: {5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-3'-NITRO-BIP... -

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Basic information

EntryDatabase: PDB chemical components / ID: N1H
NameName: {5-(5-amino-1H-pyrrolo[3,2-B]pyridin-2-yl)-6-hydroxy-3'-nitro-biphenyl-3-yl]-acetic acid

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Chemical information

Composition
Formula: C21H16N4O5 / Number of atoms: 46 / Formula weight: 404.376 / Formal charge: 0
Others

2f9b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N1H / Model coordinates PDB-ID: 2F9B
History
Create componentDec 19, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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-][N+](=O)c1cccc(c1)c4cc(cc(c3cc2nc(ccc2n3)N)c4O)CC(=O)O
CACTVS 3.341Nc1ccc2[nH]c(cc2n1)c3cc(CC(O)=O)cc(c3O)c4cccc(c4)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(cc(c1)[N+](=O)[O-])c2cc(cc(c2O)c3cc4c([nH]3)ccc(n4)N)CC(=O)O

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SMILES CANONICAL

CACTVS 3.341Nc1ccc2[nH]c(cc2n1)c3cc(CC(O)=O)cc(c3O)c4cccc(c4)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(cc(c1)[N+](=O)[O-])c2cc(cc(c2O)c3cc4c([nH]3)ccc(n4)N)CC(=O)O

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InChI

InChI 1.03InChI=1S/C21H16N4O5/c22-19-5-4-16-18(24-19)10-17(23-16)15-7-11(8-20(26)27)6-14(21(15)28)12-2-1-3-13(9-12)25(29)30/h1-7,9-10,23,28H,8H2,(H2,22,24)(H,26,27)

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InChIKey

InChI 1.03BVBGZXXLVHYBKI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitrobiphenyl-3-yl]acetic acid
OpenEye OEToolkits 1.5.02-[3-(5-amino-1H-pyrrolo[4,5-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]ethanoic acid

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PDB-2f9b:
Discovery of Novel Heterocyclic Factor VIIa Inhibitors

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