BioLiP

PDB

BioLiP

PDB CCD ID:

4OD

Number of entries in BioLiP:

Chemical formula:

C14 H9 Br F4 N2 O

InChI:

InChI=1S/C14H9BrF4N2O/c15-9-2-1-3-10(7-9)20-13(21-22)8-4-5-12(16)11(6-8)14(17,18)19/h1-7,22H,(H,20,21)

InChIKey:

HYMULNGSTZFRLI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)Br)N=C(c2ccc(c(c2)C(F)(F)F)F)NO
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)Br)/N=C(\c2ccc(c(c2)C(F)(F)F)F)/NO
ACDLabs 12.01	FC(c1c(ccc(c1)/C(NO)=N\c2cc(Br)ccc2)F)(F)F
CACTVS 3.385	ONC(=Nc1cccc(Br)c1)c2ccc(F)c(c2)C(F)(F)F

Name:

N'-(3-bromophenyl)-4-fluoro-N-hydroxy-3-(trifluoromethyl)benzenecarboximidamide

ZINC:

ZINC000263620537

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).