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BioLiP Library

PDB CCD ID: 6GK
Number of entries in BioLiP: 20
Chemical formula: C23 H22 N6 O
InChI: InChI=1S/C23H22N6O/c1-30-21-11-3-2-10-19(21)20-14-22(28-23(24)27-20)29(15-17-8-4-6-12-25-17)16-18-9-5-7-13-26-18/h2-14H,15-16H2,1H3,(H2,24,27,28)
InChIKey: BOPSVMQMLOGQBG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccccc1c2cc(nc(N)n2)N(Cc3ccccn3)Cc4ccccn4
OpenEye OEToolkits 2.0.4COc1ccccc1c2cc(nc(n2)N)N(Cc3ccccn3)Cc4ccccn4
ACDLabs 12.01c2(cc(c1c(OC)cccc1)nc(n2)N)N(Cc3ncccc3)Cc4ncccc4
Name:6-(2-methoxyphenyl)-N~4~,N~4~-bis[(pyridin-2-yl)methyl]pyrimidine-2,4-diamine
ChEMBL: CHEMBL4527740
ZINC: ZINC000584904673
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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