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BioLiP

PDB CCD ID: MT3
Number of entries in BioLiP: 2
Chemical formula: C29 H24 F N3 O4
InChI: InChI=1S/C29H24FN3O4/c1-33-28(13-18-7-5-4-6-8-18)32-17-21(29(33)34)19-9-10-25(22(30)14-19)37-24-11-12-31-23-16-27(36-3)26(35-2)15-20(23)24/h4-12,14-17H,13H2,1-3H3
InChIKey: IKPJWGNTDNCFPS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Fc5c(Oc1c2cc(OC)c(OC)cc2ncc1)ccc(C3=CN=C(N(C3=O)C)Cc4ccccc4)c5
OpenEye OEToolkits 1.5.0CN1C(=NC=C(C1=O)c2ccc(c(c2)F)Oc3ccnc4c3cc(c(c4)OC)OC)Cc5ccccc5
CACTVS 3.341COc1cc2nccc(Oc3ccc(cc3F)C4=CN=C(Cc5ccccc5)N(C)C4=O)c2cc1OC
Name:2-benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methylpyrimidin-4(3H)-one
ChEMBL: CHEMBL461648
ZINC: ZINC000020149020
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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