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BioLiP

PDB CCD ID: 8EH
Number of entries in BioLiP: 4
Chemical formula: C24 H27 N7 O5 S
InChI: InChI=1S/C24H27N7O5S/c1-14-12-25-22(26-13-14)21(32)16(3)37(33,34)30-24-29-28-23(17-9-6-8-15(2)27-17)31(24)20-18(35-4)10-7-11-19(20)36-5/h6-13,16,21,32H,1-5H3,(H,29,30)/t16-,21-/m0/s1
InChIKey: HNGYVRSMVVCWGF-KKSFZXQISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(OC)c1n2c(N[S](=O)(=O)[CH](C)[CH](O)c3ncc(C)cn3)nnc2c4cccc(C)n4
CACTVS 3.385COc1cccc(OC)c1n2c(N[S](=O)(=O)[C@@H](C)[C@H](O)c3ncc(C)cn3)nnc2c4cccc(C)n4
OpenEye OEToolkits 2.0.7Cc1cccc(n1)c2nnc(n2c3c(cccc3OC)OC)NS(=O)(=O)C(C)C(c4ncc(cn4)C)O
OpenEye OEToolkits 2.0.7Cc1cccc(n1)c2nnc(n2c3c(cccc3OC)OC)NS(=O)(=O)[C@@H](C)[C@@H](c4ncc(cn4)C)O
Name:(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-sulfonamide
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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