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BioLiP

PDB CCD ID: AQ4
Number of entries in BioLiP: 6
Chemical formula: C22 H23 N3 O4
InChI: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2c1c(cc(OCCOC)c(OCCOC)c1)c(nc2)Nc3cc(C#C)ccc3
CACTVS 3.370COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
OpenEye OEToolkits 1.7.6COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C
Name:[6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE;
ERLOTINIB
ChEMBL: CHEMBL553
DrugBank: DB00530
ZINC: ZINC000001546066
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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