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BioLiP

PDB CCD ID: KK1
Number of entries in BioLiP: 18
Chemical formula: C19 H28 N4 O
InChI: InChI=1S/C19H28N4O/c1-3-4-5-6-7-8-13-21-18-14-17(22-19(20)23-18)15-9-11-16(24-2)12-10-15/h9-12,14H,3-8,13H2,1-2H3,(H3,20,21,22,23)
InChIKey: HPTZTRACBOHBMX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCNc1cc(nc(N)n1)c2ccc(OC)cc2
ACDLabs 12.01n2c(c1ccc(OC)cc1)cc(nc2N)NCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCNc1cc(nc(n1)N)c2ccc(cc2)OC
Name:6-(4-methoxyphenyl)-N~4~-octylpyrimidine-2,4-diamine
ZINC: ZINC000098209079
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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