BioLiP

PDB

BioLiP

PDB CCD ID:

8BD

Number of entries in BioLiP:

Chemical formula:

C11 H13 N O4

InChI:

InChI=1S/C11H13NO4/c1-15-10-5-3-2-4-9(10)8-12-16-7-6-11(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/b12-8-

InChIKey:

HNYXMVDBRIIJGT-WQLSENKSSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccccc1C=NOCCC(O)=O
OpenEye OEToolkits 1.5.0	COc1ccccc1C=NOCCC(=O)O
OpenEye OEToolkits 1.5.0	COc1ccccc1\C=N/OCCC(=O)O
ACDLabs 10.04	O=C(O)CCO\N=C/c1ccccc1OC
CACTVS 3.341	COc1ccccc1\C=N/OCCC(O)=O

Name:

3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid;
(E)-3-(2-methoxybenzylideneaminooxy)propanoic acid

DrugBank:

DB07282

ZINC:

ZINC000064426426

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).