BioLiP

PDB

BioLiP

PDB CCD ID:

JUE

Number of entries in BioLiP:

Chemical formula:

C24 H25 N3 O4

InChI:

InChI=1S/C24H25N3O4/c1-15(2)16-4-9-19(10-5-16)26-24(30)22(17-6-11-20(31-3)12-7-17)27-23(29)18-8-13-21(28)25-14-18/h4-12,14-15,22H,13H2,1-3H3,(H,26,30)(H,27,29)/t22-/m1/s1

InChIKey:

YAYNXABYSCGEEK-JOCHJYFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)c1ccc(cc1)NC(=O)C(c2ccc(cc2)OC)NC(=O)C3=CCC(=O)N=C3
CACTVS 3.385	COc1ccc(cc1)[CH](NC(=O)C2=CCC(=O)N=C2)C(=O)Nc3ccc(cc3)C(C)C
CACTVS 3.385	COc1ccc(cc1)[C@@H](NC(=O)C2=CCC(=O)N=C2)C(=O)Nc3ccc(cc3)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)c1ccc(cc1)NC(=O)[C@@H](c2ccc(cc2)OC)NC(=O)C3=CCC(=O)N=C3

Name:

~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-propan-2-ylphenyl)amino]ethyl]-2-oxidanylidene-3~{H}-pyridine-5-carboxamide

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).