BioLiP

PDB

BioLiP

PDB CCD ID:

F4P

Number of entries in BioLiP:

Chemical formula:

C20 H19 F2 N5 O

InChI:

InChI=1S/C20H19F2N5O/c21-17-5-1-15(2-6-17)19(16-3-7-18(22)8-4-16)25-9-11-26(12-10-25)20(28)27-14-23-13-24-27/h1-8,13-14,19H,9-12H2

InChIKey:

UIOVHJYJUUSVIG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 11.02	O=C(N3CCN(C(c1ccc(F)cc1)c2ccc(F)cc2)CC3)n4ncnc4
OpenEye OEToolkits 1.7.0	c1cc(ccc1C(c2ccc(cc2)F)N3CCN(CC3)C(=O)n4cncn4)F
CACTVS 3.352	Fc1ccc(cc1)C(N2CCN(CC2)C(=O)n3cncn3)c4ccc(F)cc4

Name:

1-[bis(4-fluorophenyl)methyl]-4-(1H-1,2,4-triazol-1-ylcarbonyl)piperazine

ChEMBL:

CHEMBL1232635

ZINC:

ZINC000058650815

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).