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BioLiP

PDB CCD ID: EDM
Number of entries in BioLiP: 3
Chemical formula: C9 H13 N3 O2 S
InChI: InChI=1S/C9H13N3O2S/c1-5-7-6-8(12(2)3)11-9(10-7)15(4,13)14/h5-6H,1H2,2-4H3
InChIKey: LWXYVFFCCMAZFC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CN(C)c1cc(C=C)nc(n1)[S](C)(=O)=O
ACDLabs 11.02O=S(=O)(c1nc(\C=C)cc(n1)N(C)C)C
OpenEye OEToolkits 1.7.0CN(C)c1cc(nc(n1)S(=O)(=O)C)C=C
Name:6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-amine
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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