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BioLiP Library

PDB CCD ID: VWD
Number of entries in BioLiP: 2
Chemical formula: C9 H12 O3 S
InChI: InChI=1S/C9H12O3S/c1-13(11,12)7-9(10)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3/t9-/m0/s1
InChIKey: FVZQEVNJWREWHU-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)C[C@H](O)c1ccccc1
OpenEye OEToolkits 2.0.7CS(=O)(=O)C[C@@H](c1ccccc1)O
CACTVS 3.385C[S](=O)(=O)C[CH](O)c1ccccc1
ACDLabs 12.01c1(C(CS(C)(=O)=O)O)ccccc1
OpenEye OEToolkits 2.0.7CS(=O)(=O)CC(c1ccccc1)O
Name:(1R)-2-(methylsulfonyl)-1-phenylethan-1-ol
ZINC: ZINC000000393328
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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