BioLiP

PDB

BioLiP

PDB CCD ID:

QJQ

Number of entries in BioLiP:

Chemical formula:

C20 H20 F2 N2 O3 S2

InChI:

InChI=1S/C20H20F2N2O3S2/c1-10-9-28-17(23-10)15-13-6-7-20(21,22)8-14(13)29-18(15)24-16(25)11-4-2-3-5-12(11)19(26)27/h9H,2-8H2,1H3,(H,24,25)(H,26,27)

InChIKey:

NPVHKMDUSWYEPY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1csc(n1)c2c(NC(=O)C3=C(CCCC3)C(O)=O)sc4CC(F)(F)CCc24
OpenEye OEToolkits 2.0.7	Cc1csc(n1)c2c3c(sc2NC(=O)C4=C(CCCC4)C(=O)O)CC(CC3)(F)F
ACDLabs 12.01	O=C(O)C=1CCCCC=1C(=O)Nc1sc2CC(F)(F)CCc2c1c1nc(C)cs1

Name:

2-{[(3M)-6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid

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).