BioLiP

PDB

BioLiP

PDB CCD ID:

GQF

Number of entries in BioLiP:

Chemical formula:

C19 H26 N4 O S

InChI:

InChI=1S/C19H26N4OS/c1-12-16(13(2)24)17(14-5-3-4-6-14)18(21-12)15-11-25-19(22-15)23-9-7-20-8-10-23/h11,14,20-21H,3-10H2,1-2H3

InChIKey:

HIQSGTMYVPXYRT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)c1c(C)[nH]c(c2csc(n2)N3CCNCC3)c1C4CCCC4
OpenEye OEToolkits 2.0.7	Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)C4CCCC4)C(=O)C

Name:

1-[4-cyclopentyl-2-methyl-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone

ChEMBL:

CHEMBL5172880

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).