SEQ2FUN

BioLiP

PDB CCD ID: YK7
Number of entries in BioLiP: 4
Chemical formula: C22 H24 N6 O2
InChI: InChI=1S/C22H24N6O2/c1-28-9-8-14-11-19(30-2)18(10-15(14)13-28)26-22-24-12-17(20(23)29)21(27-22)25-16-6-4-3-5-7-16/h3-7,10-12H,8-9,13H2,1-2H3,(H2,23,29)(H2,24,25,26,27)
InChIKey: GECWYEGIHOUDQU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3)Nc4ccccc4)C(=O)N)OC
CACTVS 3.385COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4ccccc4)n3
ACDLabs 12.01NC(=O)c1cnc(nc1Nc1ccccc1)Nc1cc2CN(C)CCc2cc1OC
Name:4-anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
ChEMBL: CHEMBL4868487
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).