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BioLiP

PDB CCD ID: FYJ
Number of entries in BioLiP: 12
Chemical formula: C12 H14 O6 S
InChI: InChI=1S/C12H14O6S/c13-7-8(14)10(11(16)17)18-12(9(7)15)19-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12-/m0/s1
InChIKey: XXJOOMMTHULGSD-LIJGXYGRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
OpenEye OEToolkits 2.0.6c1ccc(cc1)SC2C(C(C(C(O2)C(=O)O)O)O)O
ACDLabs 12.01C(C1OC(C(C(C1O)O)O)Sc2ccccc2)(=O)O
CACTVS 3.385O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Sc2ccccc2
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)Sc2ccccc2
Name:phenyl 1-thio-beta-D-glucopyranosiduronic acid;
phenyl 1-thio-beta-D-glucosiduronic acid;
phenyl 1-thio-D-glucosiduronic acid;
phenyl 1-thio-glucosiduronic acid
ZINC: ZINC000013523496
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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