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BioLiP

PDB CCD ID: UPO
Number of entries in BioLiP: 1
Chemical formula: C22 H24 N4 O3
InChI: InChI=1S/C22H24N4O3/c1-27-17-6-4-5-15(9-17)18-12-21(25-22(23)24-18)26-8-7-14-10-19(28-2)20(29-3)11-16(14)13-26/h4-6,9-12H,7-8,13H2,1-3H3,(H2,23,24,25)
InChIKey: NPOWEYVUOJZLJJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(c1)c2cc(nc(N)n2)N3CCc4cc(OC)c(OC)cc4C3
OpenEye OEToolkits 2.0.7COc1cccc(c1)c2cc(nc(n2)N)N3CCc4cc(c(cc4C3)OC)OC
Name:4-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine
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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