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BioLiP

PDB CCD ID: P65
Number of entries in BioLiP: 3
Chemical formula: C14 H15 Cl3 N4 O2
InChI: InChI=1S/C14H15Cl3N4O2/c1-7-12(13(18)21-14(19)20-7)23-4-2-3-22-11-6-9(16)8(15)5-10(11)17/h5-6H,2-4H2,1H3,(H4,18,19,20,21)
InChIKey: KNUBCZHIBGZRJT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(nc(n1)N)N)OCCCOc2cc(c(cc2Cl)Cl)Cl
CACTVS 3.370Cc1nc(N)nc(N)c1OCCCOc2cc(Cl)c(Cl)cc2Cl
Name:2,4-diamino-6-methyl-5-[3-(2,4,5-trichlorophenoxy)propyloxy]pyrimidine
ChEMBL: CHEMBL3819601
ZINC: ZINC000095921379
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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