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BioLiP Library

PDB CCD ID: 0WM
Number of entries in BioLiP: 2
Chemical formula: C24 H25 Cl F N5 O3
InChI: InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)CC=CC(=O)Nc1cc2c(cc1OC3CCOC3)ncnc2Nc4ccc(c(c4)Cl)F
OpenEye OEToolkits 1.7.6CN(C)C/C=C/C(=O)Nc1cc2c(cc1O[C@H]3CCOC3)ncnc2Nc4ccc(c(c4)Cl)F
ACDLabs 12.01Fc1ccc(cc1Cl)Nc4ncnc3cc(OC2CCOC2)c(cc34)NC(=O)/C=C/CN(C)C
CACTVS 3.370CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[CH]4CCOC4
CACTVS 3.370CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]4CCOC4
Name:(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide;
Afatinib
ChEMBL: CHEMBL1173655
DrugBank: DB08916
ZINC: ZINC000003976838
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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