BioLiP

PDB

BioLiP

PDB CCD ID:

JX0

Number of entries in BioLiP:

Chemical formula:

C18 H18 Cl N3 O S

InChI:

InChI=1S/C18H18ClN3OS/c1-12-15-11-16(17(23)21-9-3-2-4-10-21)24-18(15)22(20-12)14-7-5-13(19)6-8-14/h5-8,11H,2-4,9-10H2,1H3

InChIKey:

XIGJPULZGSRFEL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)N4CCCCC4
CACTVS 3.385	Cc1nn(c2ccc(Cl)cc2)c3sc(cc13)C(=O)N4CCCCC4
ACDLabs 12.01	Clc1ccc(cc1)n1nc(C)c2cc(sc21)C(=O)N1CCCCC1

Name:

[1-(4-chlorophenyl)-3-methyl-1H-thieno[2,3-c]pyrazol-5-yl](piperidin-1-yl)methanone

ZINC:

ZINC000002406940

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).