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BioLiP

PDB CCD ID: 27F
Number of entries in BioLiP: 2
Chemical formula: C15 H9 N3 O
InChI: InChI=1S/C15H9N3O/c16-9-10-5-7-11(8-6-10)14-17-13-4-2-1-3-12(13)15(19)18-14/h1-8H,(H,17,18,19)
InChIKey: KINPFEIFSJMYNL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#Cc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
CACTVS 3.385O=C1NC(=Nc2ccccc12)c3ccc(cc3)C#N
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C#N
Name:4-(4-OXO-1,4-DIHYDROQUINAZOLIN-2-YL)BENZONITRILE
ChEMBL: CHEMBL4076615
ZINC: ZINC000005177898
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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