BioLiP

PDB

BioLiP

PDB CCD ID:

9GU

Number of entries in BioLiP:

Chemical formula:

C14 H14 F3 N5 O

InChI:

InChI=1S/C14H14F3N5O/c15-14(16,17)11-1-3-12(4-2-11)20-7-9-21(10-8-20)13(23)22-6-5-18-19-22/h1-6H,7-10H2

InChIKey:

HHQYTTYRIFYYCO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1C(F)(F)F)N2CCN(CC2)C(=O)n3ccnn3
CACTVS 3.385	FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)n3ccnn3
ACDLabs 12.01	C1N(CCN(C1)C(n2nncc2)=O)c3ccc(C(F)(F)F)cc3

Name:

(1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone

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).