BioLiP

PDB

BioLiP

PDB CCD ID:

42S

Number of entries in BioLiP:

Chemical formula:

C14 H11 F3 N2 O

InChI:

InChI=1S/C14H11F3N2O/c15-14(16,17)11-6-4-5-10(9-11)13(19-20)18-12-7-2-1-3-8-12/h1-9,20H,(H,18,19)

InChIKey:

SFPWZRCGYUTPNJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc(cc1)NC(=NO)c2cccc(c2)C(F)(F)F
OpenEye OEToolkits 1.9.2	c1ccc(cc1)N/C(=N\O)/c2cccc(c2)C(F)(F)F
CACTVS 3.385	O\N=C(/Nc1ccccc1)c2cccc(c2)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c2cccc(C(=N\O)\Nc1ccccc1)c2
CACTVS 3.385	ON=C(Nc1ccccc1)c2cccc(c2)C(F)(F)F

Name:

N'-hydroxy-N-phenyl-3-(trifluoromethyl)benzenecarboximidamide

ChEMBL:

CHEMBL501382

ZINC:

ZINC000004695447

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).