BioLiP

PDB

BioLiP

PDB CCD ID:

K8T

Number of entries in BioLiP:

Chemical formula:

C21 H20 N2 O3

InChI:

InChI=1S/C21H20N2O3/c24-19-7-4-14-23(21(19)26)15-20(25)22-13-12-16-8-10-18(11-9-16)17-5-2-1-3-6-17/h1-11,14,24H,12-13,15H2,(H,22,25)

InChIKey:

XKRQSRFKBWMVSU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2ccc(cc2)CCNC(=O)CN3C=CC=C(C3=O)O
CACTVS 3.385	OC1=CC=CN(CC(=O)NCCc2ccc(cc2)c3ccccc3)C1=O

Name:

2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)-~{N}-[2-(4-phenylphenyl)ethyl]ethanamide

ChEMBL:

CHEMBL4445197

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).