BioLiP

PDB

BioLiP

PDB CCD ID:

1BD

Number of entries in BioLiP:

Chemical formula:

C11 H10 F3 N O3

InChI:

InChI=1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+

InChIKey:

NBNFAYOWJREHBN-VIZOYTHASA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)CCON=Cc1ccccc1C(F)(F)F
ACDLabs 10.04	FC(F)(F)c1ccccc1\C=N\OCCC(=O)O
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)\C=N\OCCC(=O)O)C(F)(F)F
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)C=NOCCC(=O)O)C(F)(F)F
CACTVS 3.341	OC(=O)CCO\N=C\c1ccccc1C(F)(F)F

Name:

3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid;
(E)-3-(2-(trifluoromethyl)benzylideneaminooxy)propanoic acid

DrugBank:

DB06885

ZINC:

ZINC000038777905

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).