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BioLiP

PDB CCD ID: M4U
Number of entries in BioLiP: 1
Chemical formula: C28 H28 F3 N5 O3
InChI: InChI=1S/C28H28F3N5O3/c1-17-32-6-8-35(17)14-19-11-23(25-16-34(2)33-26(25)28(29,30)31)22-5-7-36(27(37)24(22)12-19)15-18-9-20(38-3)13-21(10-18)39-4/h6,8-13,16H,5,7,14-15H2,1-4H3
InChIKey: IJUGJEQXAKUEAB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(CN2CCc3c(cc(Cn4ccnc4C)cc3c5cn(C)nc5C(F)(F)F)C2=O)cc(OC)c1
ACDLabs 12.01FC(F)(F)c1nn(C)cc1c1cc(Cn2ccnc2C)cc2C(=O)N(Cc3cc(OC)cc(OC)c3)CCc12
OpenEye OEToolkits 2.0.7Cc1nccn1Cc2cc(c3c(c2)C(=O)N(CC3)Cc4cc(cc(c4)OC)OC)c5cn(nc5C(F)(F)F)C
Name:(5P)-2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydroisoquinolin-1(2H)-one
ChEMBL: CHEMBL5202831
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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