BioLiP

PDB

BioLiP

PDB CCD ID:

ZVS

Number of entries in BioLiP:

Chemical formula:

C21 H20 F4 N4 O2 S

InChI:

InChI=1S/C21H20F4N4O2S/c1-13(26-19(30)16-5-3-4-6-17(16)21(23,24)25)18-27-28-20(29(18)2)32-12-11-31-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,26,30)/t13-/m0/s1

InChIKey:

MFAPRDBSWRWQBP-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccc(F)cc3)n2C
CACTVS 3.385	C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccc(F)cc3)n2C
OpenEye OEToolkits 1.9.2	C[C@@H](c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc3C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1ccccc1C(=O)NC(c3nnc(SCCOc2ccc(F)cc2)n3C)C
OpenEye OEToolkits 1.9.2	CC(c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc3C(F)(F)F

Name:

N-[1-(5-{[2-(4-FLUOROPHENOXY)ETHYL]SULFANYL}-4-METHYL-4H-1,2,4-TRIAZOL-3-YL)ETHYL]-2-(TRIFLUOROMETHYL)BENZAMIDE

ZINC:

ZINC000015001346

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).