SEQ2FUN

BioLiP

PDB CCD ID: 78B
Number of entries in BioLiP: 2
Chemical formula: C10 H13 N O2
InChI: InChI=1S/C10H13NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7,11H2,1H3
InChIKey: WCTQEHGXBKFLKG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)c1ccc(CN)cc1
OpenEye OEToolkits 1.7.6CCOC(=O)c1ccc(cc1)CN
Name:ethyl 4-(aminomethyl)benzoate
ChEMBL: CHEMBL357501
ZINC: ZINC000000040134
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).