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BioLiP

PDB CCD ID: FW9
Number of entries in BioLiP: 2
Chemical formula: C19 H18 N4 O3
InChI: InChI=1S/C19H18N4O3/c1-24-14-4-2-3-13(8-14)15-9-18(23-19(20)22-15)21-10-12-5-6-16-17(7-12)26-11-25-16/h2-9H,10-11H2,1H3,(H3,20,21,22,23)
InChIKey: FABQUVYDAXWUQP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc(c1)c2cc(nc(n2)N)NCc3ccc4c(c3)OCO4
CACTVS 3.385COc1cccc(c1)c2cc(NCc3ccc4OCOc4c3)nc(N)n2
Name:N4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
ChEMBL: CHEMBL4303671
ZINC: ZINC000044063027
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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