BioLiP

PDB

BioLiP

PDB CCD ID:

8JP

Number of entries in BioLiP:

Chemical formula:

C20 H20 N4 O2

InChI:

InChI=1S/C20H20N4O2/c1-3-15-16(13-6-9-17(23-10-13)20(26)22-2)11-24-19(21)18(15)12-4-7-14(25)8-5-12/h4-11,25H,3H2,1-2H3,(H2,21,24)(H,22,26)

InChIKey:

UCYSSYGGXOFJKK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1c(cnc(N)c1c2ccc(O)cc2)c3ccc(nc3)C(=O)NC
OpenEye OEToolkits 2.0.6	CCc1c(cnc(c1c2ccc(cc2)O)N)c3ccc(nc3)C(=O)NC
ACDLabs 12.01	c2(c1ccc(C(=O)NC)nc1)cnc(c(c2CC)c3ccc(cc3)O)N

Name:

6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl[3,3'-bipyridine]-6-carboxamide

ChEMBL:

CHEMBL4092976

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).