BioLiP

PDB

BioLiP

PDB CCD ID:

JR6

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O2 S

InChI:

InChI=1S/C16H19N3O2S/c1-19-16(13-4-3-5-14(13)18-19)17-15(20)10-22-12-8-6-11(21-2)7-9-12/h6-9H,3-5,10H2,1-2H3,(H,17,20)

InChIKey:

HLIFAMDWHQBTKJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cn1c(c2c(n1)CCC2)NC(=O)CSc3ccc(cc3)OC
CACTVS 3.385	COc1ccc(SCC(=O)Nc2n(C)nc3CCCc23)cc1

Name:

2-(4-methoxyphenyl)sulfanyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)ethanamide

ZINC:

ZINC000023135722

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).