BioLiP

PDB

BioLiP

PDB CCD ID:

86K

Number of entries in BioLiP:

Chemical formula:

C21 H22 N4 O

InChI:

InChI=1S/C21H22N4O/c1-24(17-6-3-2-4-7-17)15-20(26)25-12-9-16(10-13-25)19-14-23-21-18(19)8-5-11-22-21/h2-9,11,14H,10,12-13,15H2,1H3,(H,22,23)

InChIKey:

YVJWZSCNKWKWOS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(CN(C)c1ccccc1)N1CC=C(CC1)c1c[NH]c2ncccc12
OpenEye OEToolkits 2.0.7	CN(CC(=O)N1CCC(=CC1)c2c[nH]c3c2cccn3)c4ccccc4
CACTVS 3.385	CN(CC(=O)N1CCC(=CC1)c2c[nH]c3ncccc23)c4ccccc4

Name:

2-[methyl(phenyl)amino]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-one

ZINC:

ZINC000064458195

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).