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BioLiP

PDB CCD ID: IC8
Number of entries in BioLiP: 1
Chemical formula: C22 H19 N7 O
InChI: InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
InChIKey: GNWHRHGTIBRNSM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4cnc5c(N)ncnc45
OpenEye OEToolkits 1.6.1Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4cnc5c4ncnc5N
ACDLabs 10.04O=C2N(c1ccccc1C)C(=Nc3cccc(c23)C)Cn4c5ncnc(c5nc4)N
Name:2-[(6-AMINO-9H-PURIN-9-YL)METHYL]-5-METHYL-3-(2-METHYLPHENYL)QUINAZOLIN-4(3H)-ONE
ChEMBL: CHEMBL1213082
ZINC: ZINC000003841590
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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