SEQ2FUN

BioLiP

PDB CCD ID: 4ZZ
Number of entries in BioLiP: 1
Chemical formula: C17 H20 N4 O3
InChI: InChI=1S/C17H20N4O3/c1-2-24-16(22)11-21-17(23)20-9-12-4-3-5-13(8-12)14-6-7-19-10-15(14)18/h3-8,10H,2,9,11,18H2,1H3,(H2,20,21,23)
InChIKey: BMVIHQIQLWPWDF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CCOC(=O)CNC(=O)NCc1cccc(c1)c2ccncc2N
ACDLabs 12.01c2(c1c(cncc1)N)cccc(c2)CNC(NCC(=O)OCC)=O
Name:ethyl N-{[3-(3-aminopyridin-4-yl)benzyl]carbamoyl}glycinate
ChEMBL: CHEMBL3798030
ZINC: ZINC000584905105
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).