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BioLiP

PDB CCD ID: QU5
Number of entries in BioLiP: 2
Chemical formula: C7 H10 O S
InChI: InChI=1S/C7H10OS/c1-8-6-2-4-7(9)5-3-6/h2-7,9H,1H3/t6-,7+
InChIKey: ODGVEVKXIQCVID-KNVOCYPGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC1C=CC(C=C1)S
CACTVS 3.385CO[C@H]1C=C[C@@H](S)C=C1
CACTVS 3.385CO[CH]1C=C[CH](S)C=C1
Name:4-methoxycyclohexa-2,5-diene-1-thione
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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