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BioLiP

PDB CCD ID: 25U
Number of entries in BioLiP: 3
Chemical formula: C19 H18 N6
InChI: InChI=1S/C19H18N6/c1-2-17-16(18(20)25-19(21)24-17)8-4-6-13-5-3-7-14(9-13)15-10-22-12-23-11-15/h3,5,7,9-12H,2,6H2,1H3,(H4,20,21,24,25)
InChIKey: UEZKDWYIIOOENX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n3c(c(C#CCc2cccc(c1cncnc1)c2)c(nc3N)N)CC
OpenEye OEToolkits 1.7.6CCc1c(c(nc(n1)N)N)C#CCc2cccc(c2)c3cncnc3
CACTVS 3.370CCc1nc(N)nc(N)c1C#CCc2cccc(c2)c3cncnc3
Name:6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
ChEMBL: CHEMBL3644523
ZINC: ZINC000095921196
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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