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BioLiP

PDB CCD ID: KIM
Number of entries in BioLiP: 1
Chemical formula: C22 H24 N6 O3
InChI: InChI=1S/C22H24N6O3/c1-13-16-7-6-15(12-17(16)27-26-13)28(2)20-8-9-23-22(25-20)24-14-10-18(29-3)21(31-5)19(11-14)30-4/h6-12H,1-5H3,(H,26,27)(H,23,24,25)
InChIKey: FLXGQDHYCWXTAI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c2ccc(cc2[nH]n1)N(C)c3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC
CACTVS 3.341COc1cc(Nc2nccc(n2)N(C)c3ccc4c([nH]nc4C)c3)cc(OC)c1OC
ACDLabs 10.04O(c1cc(cc(OC)c1OC)Nc2nccc(n2)N(c3ccc4c(c3)nnc4C)C)C
Name:N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
DrugBank: DB08042
ZINC: ZINC000019870407
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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