BioLiP

PDB

BioLiP

PDB CCD ID:

GGQ

Number of entries in BioLiP:

Chemical formula:

C17 H21 F3 N4 O S

InChI:

InChI=1S/C17H21F3N4OS/c1-10-14(11(2)25)12(3-4-17(18,19)20)15(22-10)13-9-26-16(23-13)24-7-5-21-6-8-24/h9,21-22H,3-8H2,1-2H3

InChIKey:

MWUAUINBVTULOI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)c1c(C)[nH]c(c1CCC(F)(F)F)c2csc(n2)N3CCNCC3
OpenEye OEToolkits 3.1.0.0	Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)CCC(F)(F)F)C(=O)C

Name:

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

ChEMBL:

CHEMBL5194817

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).