BioLiP

PDB

BioLiP

PDB CCD ID:

1SE

Number of entries in BioLiP:

Chemical formula:

C19 H14 N4 O5

InChI:

InChI=1S/C19H14N4O5/c24-17-9-4-12(11-16(17)23(27)28)18(25)21-13-5-7-14(8-6-13)22-19(26)15-3-1-2-10-20-15/h1-11,24H,(H,21,25)(H,22,26)

InChIKey:

QFXQBOSIGGGQEW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc2ccc(NC(=O)c1ccc(O)c([N+]([O-])=O)c1)cc2)c3ncccc3
OpenEye OEToolkits 1.7.6	c1ccnc(c1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])O
CACTVS 3.370	Oc1ccc(cc1[N+]([O-])=O)C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2

Name:

N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide

ChEMBL:

CHEMBL3343045

ZINC:

ZINC000212413103

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).