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Summary Geometry Related PDB entries

N1H

Summary

Name:	{5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-3'-NITRO-BIPHENYL-3-YL]-ACETIC ACID
Formula:	C21 H16 N4 O5
Formal charge:	0
Formula weight:	404.376 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	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	1.5.0	2-[3-(5-amino-1H-pyrrolo[4,5-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c1cccc(c1)c4cc(cc(c3cc2nc(ccc2n3)N)c4O)CC(=O)O
SMILES_CANONICAL	CACTVS	3.341	Nc1ccc2[nH]c(cc2n1)c3cc(CC(O)=O)cc(c3O)c4cccc(c4)[N+]([O-])=O
SMILES	CACTVS	3.341	Nc1ccc2[nH]c(cc2n1)c3cc(CC(O)=O)cc(c3O)c4cccc(c4)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)[N+](=O)[O-])c2cc(cc(c2O)c3cc4c([nH]3)ccc(n4)N)CC(=O)O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)[N+](=O)[O-])c2cc(cc(c2O)c3cc4c([nH]3)ccc(n4)N)CC(=O)O
InChI	InChI	1.03	InChI=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)
InChIKey	InChI	1.03	BVBGZXXLVHYBKI-UHFFFAOYSA-N

221716

PDB entries from 2024-06-26

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