SEQ2FUN

BioLiP

PDB CCD ID: EA4
Number of entries in BioLiP: 5
Chemical formula: C12 H17 N3 O3
InChI: InChI=1S/C12H17N3O3/c1-2-18-11(16)8-15-12(17)14-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H2,14,15,17)
InChIKey: UCMPTJMHPJQEED-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCOC(=O)CNC(=O)NCc1ccc(cc1)N
CACTVS 3.370CCOC(=O)CNC(=O)NCc1ccc(N)cc1
ACDLabs 12.01O=C(OCC)CNC(=O)NCc1ccc(N)cc1
Name:ethyl N-[(4-aminobenzyl)carbamoyl]glycinate
ChEMBL: CHEMBL3647424
ZINC: ZINC000095921255
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).