BioLiP

PDB

BioLiP

PDB CCD ID:

W9E

Number of entries in BioLiP:

Chemical formula:

C8 H7 F3 N2 O

InChI:

InChI=1S/C8H7F3N2O/c9-8(10,11)6-3-1-5(2-4-6)7(12)13-14/h1-4,14H,(H2,12,13)

InChIKey:

QCVFLUSIBKAKPC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=N)NO)C(F)(F)F
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1ccc(cc1)C(F)(F)F)/NO
CACTVS 3.385	ONC(=N)c1ccc(cc1)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1ccc(cc1)C(=N)NO

Name:

N-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide

ZINC:

ZINC000012650621

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).