BioLiP

PDB

BioLiP

PDB CCD ID:

956

Number of entries in BioLiP:

Chemical formula:

C20 H18 N4 O2 S

InChI:

InChI=1S/C20H18N4O2S/c1-22-16-6-3-2-5-14(16)18(15(13-21)19(22)25)23-8-10-24(11-9-23)20(26)17-7-4-12-27-17/h2-7,12H,8-11H2,1H3

InChIKey:

GGGJOEPOPVIHEK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CN1C(=O)C(=C(N2CCN(CC2)C(=O)c3sccc3)c4ccccc14)C#N
OpenEye OEToolkits 1.7.0	CN1c2ccccc2C(=C(C1=O)C#N)N3CCN(CC3)C(=O)c4cccs4

Name:

1-methyl-2-oxo-4-[4-(thiophen-2-ylcarbonyl)piperazin-1-yl]-1,2-dihydroquinoline-3-carbonitrile

ZINC:

ZINC000003986375

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).