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BioLiP Library

PDB CCD ID: 9N0
Number of entries in BioLiP: 1
Chemical formula: C26 H29 N O3 S
InChI: InChI=1S/C26H29NO3S/c1-26(2,3)21-15-19(18-7-9-22(10-8-18)31(29,30)13-12-28)14-20(16-21)23-17-24(23)25-6-4-5-11-27-25/h4-11,14-16,23-24,28H,12-13,17H2,1-3H3/t23-,24-/m0/s1
InChIKey: KGSAEQLILKLRSG-ZEQRLZLVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)c1cc(cc(c1)[C@@H]2C[C@@H]2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO
CACTVS 3.385CC(C)(C)c1cc(cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[C@@H]3C[C@@H]3c4ccccn4
OpenEye OEToolkits 2.0.6CC(C)(C)c1cc(cc(c1)C2CC2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO
CACTVS 3.385CC(C)(C)c1cc(cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[CH]3C[CH]3c4ccccn4
Name:2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
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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