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BioLiP Library

PDB CCD ID: A1D8Y
Number of entries in BioLiP: 1
Chemical formula: C23 H28 N4 O4 S
InChI: InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3
InChIKey: AYJRTVVIBJSSKN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1noc(n1)N2CCC(CC2)COc3ccc(nc3)c4ccc(cc4)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)c1nc(on1)N2CCC(CC2)COc3ccc(nc3)c4ccc(cc4)S(=O)(=O)C
Name:5-[4-[[6-(4-methylsulfonylphenyl)pyridin-3-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;
GSK1292263
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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