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BioLiP

PDB CCD ID: F88
Number of entries in BioLiP: 3
Chemical formula: C23 H23 N5 O4
InChI: InChI=1S/C23H23N5O4/c1-4-28-13-15(12-26-28)9-22(29)27-16-5-7-17(8-6-16)32-23-18-10-20(30-2)21(31-3)11-19(18)24-14-25-23/h5-8,10-14H,4,9H2,1-3H3,(H,27,29)
InChIKey: LQRLWWAVCUCERB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCn1cc(cn1)CC(=O)Nc2ccc(cc2)Oc3c4cc(c(cc4ncn3)OC)OC
CACTVS 3.385CCn1cc(CC(=O)Nc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)cn1
Name:~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-yl)ethanamide
ChEMBL: CHEMBL4213606
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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