BioLiP

PDB

BioLiP

PDB CCD ID:

ZVT

Number of entries in BioLiP:

Chemical formula:

C20 H20 Cl F N4 O2 S

InChI:

InChI=1S/C20H20ClFN4O2S/c1-13(23-19(27)16-5-3-4-6-17(16)21)18-24-25-20(26(18)2)29-12-11-28-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,23,27)/t13-/m0/s1

InChIKey:

AJRDSERGUKXARL-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc3Cl
ACDLabs 12.01	Clc1ccccc1C(=O)NC(c3nnc(SCCOc2ccc(F)cc2)n3C)C
OpenEye OEToolkits 1.9.2	C[C@@H](c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc3Cl
CACTVS 3.385	C[CH](NC(=O)c1ccccc1Cl)c2nnc(SCCOc3ccc(F)cc3)n2C
CACTVS 3.385	C[C@H](NC(=O)c1ccccc1Cl)c2nnc(SCCOc3ccc(F)cc3)n2C

Name:

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

ZINC:

ZINC000095920543

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).