SEQ2FUN

BioLiP

PDB CCD ID: RCV
Number of entries in BioLiP: 3
Chemical formula: C10 H13 N O3
InChI: InChI=1S/C10H13NO3/c1-13-10(12)7-14-9-4-2-3-8(5-9)6-11/h2-5H,6-7,11H2,1H3
InChIKey: HUXMCFLTUUEWMA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1ccc(CN)cc1OCC(=O)OC
CACTVS 3.385COC(=O)COc1cccc(CN)c1
OpenEye OEToolkits 2.0.6COC(=O)COc1cccc(c1)CN
Name:methyl [3-(aminomethyl)phenoxy]acetate
ZINC: ZINC000019722807
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).