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BioLiP

PDB CCD ID: W2E
Number of entries in BioLiP: 2
Chemical formula: C16 H12 N2 O3
InChI: InChI=1S/C16H12N2O3/c1-21-16(20)11-8-6-10(7-9-11)14-17-13-5-3-2-4-12(13)15(19)18-14/h2-9H,1H3,(H,17,18,19)
InChIKey: WBNLAUIGSCBBTF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.9.2		COC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
ACDLabs 12.01O=C(OC)c3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
Name:METHYL 4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)BENZOATE
ChEMBL: CHEMBL5267866
ZINC: ZINC000006394950
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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