BioLiP

PDB

BioLiP

PDB CCD ID:

HRW

Number of entries in BioLiP:

Chemical formula:

C19 H17 F3 N4 O S2

InChI:

InChI=1S/C19H17F3N4OS2/c1-11-6-12(2)25-18(24-11)28-10-16(27)26-17-23-9-15(29-17)8-13-4-3-5-14(7-13)19(20,21)22/h3-7,9H,8,10H2,1-2H3,(H,23,26,27)

InChIKey:

WWJGDLQISVVNRI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc(nc(n1)SCC(=O)N=C2NC=C(S2)Cc3cccc(c3)C(F)(F)F)C
OpenEye OEToolkits 1.7.6	Cc1cc(nc(n1)SCC(=O)/N=C\2/NC=C(S2)Cc3cccc(c3)C(F)(F)F)C
ACDLabs 12.01	O=C(\N=C1/SC(=CN1)Cc2cccc(c2)C(F)(F)F)CSc3nc(cc(n3)C)C
CACTVS 3.385	Cc1cc(C)nc(SCC(=O)N=C2NC=C(Cc3cccc(c3)C(F)(F)F)S2)n1

Name:

2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[(2Z)-5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2(3H)-ylidene]acetamide

ZINC:

ZINC000001122391

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).