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BioLiP

PDB CCD ID: BOD
Number of entries in BioLiP: 4
Chemical formula: C19 H22 N8 O
InChI: InChI=1S/C19H22N8O/c1-28-19-23-10-14(11-24-19)13-3-2-4-15(9-13)26-5-7-27(8-6-26)16-12-22-18(21)25-17(16)20/h2-4,9-12H,5-8H2,1H3,(H4,20,21,22,25)
InChIKey: GUZBZPCNAJDYMO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(c(cnc(N)n1)N4CCN(c2cc(ccc2)c3cnc(nc3)OC)CC4)N
OpenEye OEToolkits 2.0.6COc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(nc4N)N
CACTVS 3.385COc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(N)nc4N
Name:5-{4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
ChEMBL: CHEMBL4468777
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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