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BioLiP

PDB CCD ID: 8Q6
Number of entries in BioLiP: 2
Chemical formula: C20 H21 N O6
InChI: InChI=1S/C20H21NO6/c1-5-27-18-7-6-13(12(2)22)11-17(18)21-16-9-14(19(23)25-3)8-15(10-16)20(24)26-4/h6-11,21H,5H2,1-4H3
InChIKey: UNAGVZCODUSBMG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1ccc(cc1Nc2cc(cc(c2)C(=O)OC)C(=O)OC)C(C)=O
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1Nc2cc(cc(c2)C(=O)OC)C(=O)OC)C(=O)C
Name:dimethyl 5-[(5-ethanoyl-2-ethoxy-phenyl)amino]benzene-1,3-dicarboxylate
ChEMBL: CHEMBL4213403
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).
  • 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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