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BioLiP Library

PDB CCD ID: 8ZO
Number of entries in BioLiP: 1
Chemical formula: C12 H12 O4 S
InChI: InChI=1S/C12H12O4S/c1-2-7-16-12(13)10-8-17(14,15)11-6-4-3-5-9(10)11/h2-6,10H,1,7-8H2/t10-/m1/s1
InChIKey: FZYNHWOAZRRURO-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C=CCOC(=O)[C@@H]1C[S](=O)(=O)c2ccccc12
OpenEye OEToolkits 2.0.6C=CCOC(=O)[C@@H]1CS(=O)(=O)c2c1cccc2
CACTVS 3.385C=CCOC(=O)[CH]1C[S](=O)(=O)c2ccccc12
OpenEye OEToolkits 2.0.6C=CCOC(=O)C1CS(=O)(=O)c2c1cccc2
Name:prop-2-enyl (3R)-1,1-bis(oxidanylidene)-2,3-dihydro-1-benzothiophene-3-carboxylate
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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