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BioLiP

PDB CCD ID: 4ZP
Number of entries in BioLiP: 1
Chemical formula: C17 H19 N3 O3
InChI: InChI=1S/C17H19N3O3/c1-2-23-16(21)12-20-17(22)19-10-13-5-3-6-14(9-13)15-7-4-8-18-11-15/h3-9,11H,2,10,12H2,1H3,(H2,19,20,22)
InChIKey: MLAVNVQEXCHEOH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CCOC(=O)CNC(=O)NCc1cccc(c1)c2cccnc2
ACDLabs 12.01C(NC(NCC(=O)OCC)=O)c2cccc(c1cccnc1)c2
Name:ethyl N-{[3-(pyridin-3-yl)benzyl]carbamoyl}glycinate
ChEMBL: CHEMBL3799069
ZINC: ZINC000584905138
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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