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BioLiP

PDB CCD ID: W4D
Number of entries in BioLiP: 1
Chemical formula: C18 H14 N4 O
InChI: InChI=1S/C18H14N4O/c23-18-16-8-14(15-9-20-21-10-15)6-7-17(16)19-12-22(18)11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,20,21)
InChIKey: PBKHWCKJJPVRRM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1N(Cc2ccccc2)C=Nc3ccc(cc13)c4c[nH]nc4
ACDLabs 12.01c1ccc(cc1)CN3C=Nc2ccc(cc2C3=O)c4cnnc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2C=Nc3ccc(cc3C2=O)c4c[nH]nc4
Name:3-benzyl-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one
ChEMBL: CHEMBL4740635
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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