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BioLiP

PDB CCD ID: PFE
Number of entries in BioLiP: 2
Chemical formula: C22 H22 N4 O3 S
InChI: InChI=1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)
InChIKey: ZJESXGUODSBHSK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOc1cc2c(cc1OCC)ncnc2Nc3cccc(c3)c4csc(n4)CO
CACTVS 3.341CCOc1cc2ncnc(Nc3cccc(c3)c4csc(CO)n4)c2cc1OCC
ACDLabs 10.04OCc4nc(c3cc(Nc2ncnc1c2cc(OCC)c(OCC)c1)ccc3)cs4
Name:{4-[3-(6,7-DIETHOXY-QUINAZOLIN-4-YLAMINO)-PHENYL]-THIAZOL-2-YL}-METHANOL
ChEMBL: CHEMBL123678
DrugBank: DB02848
ZINC: ZINC000002047838
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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