BioLiP

PDB

BioLiP

PDB CCD ID:

A1D83

Number of entries in BioLiP:

Chemical formula:

C20 H19 N3 O2

InChI:

InChI=1S/C20H19N3O2/c1-11-3-4-17(24)12(2)18(11)15-9-14(13-5-7-23-8-6-13)10-16(19(15)21)20(22)25/h3-10,24H,21H2,1-2H3,(H2,22,25)

InChIKey:

WMCIJTOVEOXHKF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccncc3
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1c2cc(cc(c2N)C(=O)N)c3ccncc3)C)O

Name:

2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-pyridin-4-yl-benzamide

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).