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BioLiP

PDB CCD ID: W5S
Number of entries in BioLiP: 1
Chemical formula: C13 H14 N4 O
InChI: InChI=1S/C13H14N4O/c1-8-9(2)17(6-10-4-3-5-18-10)13-11(8)12(14)15-7-16-13/h3-5,7H,6H2,1-2H3,(H2,14,15,16)
InChIKey: JOCMWXDUQHVTDD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1(c2c(c(c1C)C)c(ncn2)N)Cc3ccco3
OpenEye OEToolkits 2.0.7Cc1c(n(c2c1c(ncn2)N)Cc3ccco3)C
CACTVS 3.385Cc1n(Cc2occc2)c3ncnc(N)c3c1C
Name:7-[(furan-2-yl)methyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ZINC: ZINC000003888754
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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