BioLiP

PDB

BioLiP

PDB CCD ID:

496

Number of entries in BioLiP:

Chemical formula:

C16 H17 F3 N4 O3 S

InChI:

InChI=1S/C16H17F3N4O3S/c17-16(18,19)13-8(7-24)5-23(22-13)6-11(25)21-15-12(14(20)26)9-3-1-2-4-10(9)27-15/h5,24H,1-4,6-7H2,(H2,20,26)(H,21,25)

InChIKey:

ZGRBZBGNPZBNLW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)c1nn(cc1CO)CC(=O)Nc2sc3c(c2C(=O)N)CCCC3
OpenEye OEToolkits 1.7.6	c1c(c(nn1CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)C(F)(F)F)CO
CACTVS 3.370	NC(=O)c1c(NC(=O)Cn2cc(CO)c(n2)C(F)(F)F)sc3CCCCc13

Name:

2-({[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

ChEMBL:

CHEMBL1642150

ZINC:

ZINC000066258674

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).