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BioLiP Library

PDB CCD ID: 7UN
Number of entries in BioLiP: 1
Chemical formula: C23 H16 Cl F3 N6 O
InChI: InChI=1S/C23H16ClF3N6O/c1-32-10-14-8-17(6-7-18(14)31-32)33-11-15-9-28-22(29-12-23(25,26)27)30-20(15)19(21(33)34)13-2-4-16(24)5-3-13/h2-11H,12H2,1H3,(H,29,30)
InChIKey: XXCYDSDPIJJBSI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc2cc(ccc2n1)N3C=C4C=NC(=NC4=C(C3=O)c5ccc(cc5)Cl)NCC(F)(F)F
CACTVS 3.385Cn1cc2cc(ccc2n1)N3C=C4C=NC(=NC4=C(C3=O)c5ccc(Cl)cc5)NCC(F)(F)F
ACDLabs 12.01FC(F)(F)CNC=1N=CC2=CN(c3cc4cn(C)nc4cc3)C(=O)C(c3ccc(Cl)cc3)=C2N=1
Name:(8R)-8-(4-chlorophenyl)-6-(2-methyl-2H-indazol-5-yl)-2-[(2,2,2-trifluoroethyl)amino]-5,8-dihydropyrido[4,3-d]pyrimidin-7(6H)-one
ChEMBL: CHEMBL5178902
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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