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BioLiP

PDB CCD ID: C19
Number of entries in BioLiP: 2
Chemical formula: C24 H23 N5 O
InChI: InChI=1S/C24H23N5O/c1-14-8-9-29(17-5-6-18-20(11-17)27-13-24(18,2)3)22(30)21(14)15-4-7-19-16(10-15)12-26-23(25)28-19/h4-12,27H,13H2,1-3H3,(H2,25,26,28)
InChIKey: LHLGUOHREUTYTO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(C(=O)N(C=C1)c2ccc3c(c2)NCC3(C)C)c4ccc5c(c4)cnc(n5)N
ACDLabs 10.04O=C5C(c2cc1cnc(nc1cc2)N)=C(C=CN5c3ccc4c(c3)NCC4(C)C)C
CACTVS 3.341CC1=C(C(=O)N(C=C1)c2ccc3c(NCC3(C)C)c2)c4ccc5nc(N)ncc5c4
Name:3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one
ChEMBL: CHEMBL493986
DrugBank: DB07514
ZINC: ZINC000016052723
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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