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BioLiP

PDB CCD ID: K9A
Number of entries in BioLiP: 2
Chemical formula: C19 H22 N8
InChI: InChI=1S/C19H22N8/c1-13-22-10-15(11-23-13)14-3-2-4-16(9-14)26-5-7-27(8-6-26)17-12-24-19(21)25-18(17)20/h2-4,9-12H,5-8H2,1H3,(H4,20,21,24,25)
InChIKey: NLZHOJOCWCLWFT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Nc1ncc(c(n1)N)N2CCN(CC2)c3cc(ccc3)c4cnc(nc4)C
OpenEye OEToolkits 2.0.6Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(nc4N)N
CACTVS 3.385Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(N)nc4N
Name:5-{4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
ChEMBL: CHEMBL4543226
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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