BioLiP

PDB

BioLiP

PDB CCD ID:

OQU

Number of entries in BioLiP:

Chemical formula:

C10 H6 Br F3 N4 S

InChI:

InChI=1S/C10H6BrF3N4S/c11-7-3-1-2-6(4-7)5-15-18-8(10(12,13)14)16-17-9(18)19/h1-5H,(H,17,19)/b15-5+

InChIKey:

VLJIPDZUVTZJIE-PJQLUOCWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(cc(c1)Br)C=Nn2c(nnc2S)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1nnc(S)n1/N=C/c2cccc(Br)c2
OpenEye OEToolkits 3.1.0.0	c1cc(cc(c1)Br)/C=N/n2c(nnc2S)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1nnc(S)n1N=Cc2cccc(Br)c2

Name:

4-[(~{E})-(3-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol

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).