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BioLiP Library

PDB CCD ID: 89I
Number of entries in BioLiP: 2
Chemical formula: C23 H24 N6 O
InChI: InChI=1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)
InChIKey: AINVOEOJEKKMKB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN(C)c1ccc(cc1)c2c(N)ncnc2C#Cc3ccc(nc3)N4CCOCC4
ACDLabs 10.04n3cc(C#Cc2ncnc(N)c2c1ccc(N(C)C)cc1)ccc3N4CCOCC4
OpenEye OEToolkits 1.5.0CN(C)c1ccc(cc1)c2c(ncnc2N)C#Cc3ccc(nc3)N4CCOCC4
Name:5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)ETHYNYL]PYRIMIDIN-4-AMINE
ChEMBL: CHEMBL216697
DrugBank: DB07280
ZINC: ZINC000020149029
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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