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BioLiP

PDB CCD ID: 1C9
Number of entries in BioLiP: 3
Chemical formula: C24 H25 Cl F N5 O2
InChI: InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+
InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc2c(cc1NC(=O)C=CCN3CCCCC3)c(ncn2)Nc4ccc(c(c4)Cl)F
CACTVS 3.370COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN4CCCCC4
OpenEye OEToolkits 1.7.6COc1cc2c(cc1NC(=O)/C=C/CN3CCCCC3)c(ncn2)Nc4ccc(c(c4)Cl)F
CACTVS 3.370COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN4CCCCC4
ACDLabs 12.01Fc1ccc(cc1Cl)Nc4ncnc2c4cc(c(OC)c2)NC(=O)/C=C/CN3CCCCC3
Name:(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide;
Dacomitinib
ChEMBL: CHEMBL2110732
DrugBank: DB11963
ZINC: ZINC000072266312
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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