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BioLiP Library

PDB CCD ID: W1E
Number of entries in BioLiP: 2
Chemical formula: C10 H16 O4 S
InChI: InChI=1S/C10H16O4S/c1-8(2)6-14-10(11)5-9-3-4-15(12,13)7-9/h3-4,8-9H,5-7H2,1-2H3/t9-/m0/s1
InChIKey: RZUKZKGHEDZMNQ-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)COC(=O)C[CH]1C[S](=O)(=O)C=C1
ACDLabs 12.01O=S1(=O)C=CC(CC(=O)OCC(C)C)C1
CACTVS 3.385CC(C)COC(=O)C[C@H]1C[S](=O)(=O)C=C1
OpenEye OEToolkits 2.0.7CC(C)COC(=O)CC1CS(=O)(=O)C=C1
OpenEye OEToolkits 2.0.7CC(C)COC(=O)C[C@H]1CS(=O)(=O)C=C1
Name:2-methylpropyl [(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]acetate
ZINC: ZINC000058465777
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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