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BioLiP

PDB CCD ID: 1BD
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.341OC(=O)CCON=Cc1ccccc1C(F)(F)F
ACDLabs 10.04FC(F)(F)c1ccccc1\C=N\OCCC(=O)O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)\C=N\OCCC(=O)O)C(F)(F)F
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C=NOCCC(=O)O)C(F)(F)F
CACTVS 3.341OC(=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, Peter L 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).

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