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BioLiP

PDB CCD ID: 6FI
Number of entries in BioLiP: 1
Chemical formula: C17 H24 N4 O3 S
InChI: InChI=1S/C17H24N4O3S/c1-18-16-12-15(19-17(20-16)25(4,22)23)13-6-8-14(9-7-13)24-11-5-10-21(2)3/h6-9,12H,5,10-11H2,1-4H3,(H,18,19,20)
InChIKey: YBXAQIKRNSWPHA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1cc(nc(n1)S(=O)(=O)C)c2ccc(cc2)OCCCN(C)C
CACTVS 3.385CNc1cc(nc(n1)[S](C)(=O)=O)c2ccc(OCCCN(C)C)cc2
Name:6-[4-[3-(dimethylamino)propoxy]phenyl]-N-methyl-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).
  • 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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