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BioLiP

PDB CCD ID: 7DR
Number of entries in BioLiP: 2
Chemical formula: C22 H22 N4 O
InChI: InChI=1S/C22H22N4O/c1-3-20-19(21(23)26-22(24)25-20)11-7-8-15-12-17(14-18(13-15)27-2)16-9-5-4-6-10-16/h4-6,9-10,12-14H,3,8H2,1-2H3,(H4,23,24,25,26)
InChIKey: QKLZHVMWTSBUFL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n3c(c(C#CCc2cc(c1ccccc1)cc(OC)c2)c(nc3N)N)CC
CACTVS 3.370CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccccc3
OpenEye OEToolkits 1.7.2CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccccc3
Name:6-ethyl-5-[3-(5-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyrimidine-2,4-diamine
ChEMBL: CHEMBL1270633
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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