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BioLiP

PDB CCD ID: KUP
Number of entries in BioLiP: 2
Chemical formula: C13 H16 N4 O2
InChI: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
InChIKey: LDBTVAXGKYIFHO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Nc2ncc(Cc1ccc(c(OC)c1)OC)c(n2)N
OpenEye OEToolkits 2.0.6COc1ccc(cc1OC)Cc2cnc(nc2N)N
CACTVS 3.385COc1ccc(Cc2cnc(N)nc2N)cc1OC
Name:5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
ChEMBL: CHEMBL19633
ZINC: ZINC000000024946
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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