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BioLiP

PDB CCD ID: EKB
Number of entries in BioLiP: 4
Chemical formula: C18 H22 N4 O3
InChI: InChI=1S/C18H22N4O3/c1-5-13-12(17(19)22-18(20)21-13)8-6-7-11-9-14(23-2)16(25-4)15(10-11)24-3/h9-10H,5,7H2,1-4H3,(H4,19,20,21,22)
InChIKey: VPNXKXUNASBBLU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CCc1nc(N)nc(N)c1C#CCc2cc(OC)c(OC)c(OC)c2
OpenEye OEToolkits 1.7.0CCc1c(c(nc(n1)N)N)C#CCc2cc(c(c(c2)OC)OC)OC
ACDLabs 11.02n2c(c(C#CCc1cc(OC)c(OC)c(OC)c1)c(nc2N)N)CC
Name:6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine
ChEMBL: CHEMBL485959
ZINC: ZINC000040423090
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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