BioLiP

PDB

BioLiP

PDB CCD ID:

ZVU

Number of entries in BioLiP:

Chemical formula:

C20 H18 F4 N4 O S

InChI:

InChI=1S/C20H18F4N4OS/c1-12(25-18(29)15-5-3-4-6-16(15)20(22,23)24)17-26-27-19(28(17)2)30-11-13-7-9-14(21)10-8-13/h3-10,12H,11H2,1-2H3,(H,25,29)/t12-/m0/s1

InChIKey:

WAMHSAKMZVUOGV-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(c1nnc(n1C)SCc2ccc(cc2)F)NC(=O)c3ccccc3C(F)(F)F
OpenEye OEToolkits 1.9.2	C[C@@H](c1nnc(n1C)SCc2ccc(cc2)F)NC(=O)c3ccccc3C(F)(F)F
CACTVS 3.385	C[CH](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCc3ccc(F)cc3)n2C
CACTVS 3.385	C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCc3ccc(F)cc3)n2C
ACDLabs 12.01	FC(F)(F)c1ccccc1C(=O)NC(c3nnc(SCc2ccc(F)cc2)n3C)C

Name:

N-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide

ZINC:

ZINC000095920541

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).