BioLiP

PDB

BioLiP

PDB CCD ID:

WDV

Number of entries in BioLiP:

Chemical formula:

C18 H18 F3 N3 O3

InChI:

InChI=1S/C18H18F3N3O3/c19-18(20,21)14-2-1-3-15(11-14)23-8-6-22(7-9-23)12-13-10-16(24(26)27)4-5-17(13)25/h1-5,10-11,25H,6-9,12H2

InChIKey:

NZPUDXBEGUWKPV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)c3cc(N2CCN(Cc1c(O)ccc([N+]([O-])=O)c1)CC2)ccc3
CACTVS 3.385	Oc1ccc(cc1CN2CCN(CC2)c3cccc(c3)C(F)(F)F)[N+]([O-])=O
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)N2CCN(CC2)Cc3cc(ccc3O)[N+](=O)[O-])C(F)(F)F

Name:

4-nitro-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)phenol

ZINC:

ZINC000004980560

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).