BioLiP

PDB

BioLiP

PDB CCD ID:

KI8

Number of entries in BioLiP:

Chemical formula:

C24 H24 N4 O2 S

InChI:

InChI=1S/C24H24N4O2S/c1-17-19-16-22(31-24(19)28(25-17)18-8-4-3-5-9-18)23(29)27-14-12-26(13-15-27)20-10-6-7-11-21(20)30-2/h3-11,16H,12-15H2,1-2H3

InChIKey:

BWFNMEVYLTWLDQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COc1ccccc1N1CCN(CC1)C(=O)c1cc2c(C)nn(c3ccccc3)c2s1
OpenEye OEToolkits 2.0.7	Cc1c2cc(sc2n(n1)c3ccccc3)C(=O)N4CCN(CC4)c5ccccc5OC
CACTVS 3.385	COc1ccccc1N2CCN(CC2)C(=O)c3sc4n(nc(C)c4c3)c5ccccc5

Name:

[4-(2-methoxyphenyl)piperazin-1-yl](3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)methanone

ZINC:

ZINC000002434492

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).