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BioLiP

PDB CCD ID: 1DY
Number of entries in BioLiP: 4
Chemical formula: C25 H22 N4 O4
InChI: InChI=1S/C25H22N4O4/c1-33-21-9-5-4-8-20(21)28-24(31)16-10-12-17(13-11-16)26-23(30)15-14-22-27-19-7-3-2-6-18(19)25(32)29-22/h2-13H,14-15H2,1H3,(H,26,30)(H,28,31)(H,27,29,32)
InChIKey: WWKKOAKRYQQEBT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccccc1NC(=O)c2ccc(NC(=O)CCC3=Nc4ccccc4C(=O)N3)cc2
OpenEye OEToolkits 1.7.6COc1ccccc1NC(=O)c2ccc(cc2)NC(=O)CCC3=Nc4ccccc4C(=O)N3
ACDLabs 12.01O=C(Nc1ccccc1OC)c2ccc(cc2)NC(=O)CCC4=Nc3c(cccc3)C(=O)N4
Name:N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide
ChEMBL: CHEMBL2314698
ZINC: ZINC000013149824
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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