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BioLiP

PDB CCD ID: 7UI
Number of entries in BioLiP: 1
Chemical formula: C22 H16 Br F3 N4 O2
InChI: InChI=1S/C22H16BrF3N4O2/c1-32-17-8-6-16(7-9-17)30-11-14-10-27-21(28-12-22(24,25)26)29-19(14)18(20(30)31)13-2-4-15(23)5-3-13/h2-11H,12H2,1H3,(H,28,29)
InChIKey: QHXQQFITXAUNPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)CNC=1N=CC2=CN(C(=O)C(=C2N=1)c1ccc(Br)cc1)c1ccc(OC)cc1
CACTVS 3.385COc1ccc(cc1)N2C=C3C=NC(=NC3=C(C2=O)c4ccc(Br)cc4)NCC(F)(F)F
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N2C=C3C=NC(=NC3=C(C2=O)c4ccc(cc4)Br)NCC(F)(F)F
Name:8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[2,2,2-tris(fluoranyl)ethylamino]pyrido[4,3-d]pyrimidin-7-ol
ChEMBL: CHEMBL5170690
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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