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BioLiP

PDB CCD ID: WIA
Number of entries in BioLiP: 0
Chemical formula: C7 H14 O5 S
InChI: InChI=1S/C7H14O5S/c1-11-7-6(10)5(9)4(8)3(2-13)12-7/h3-10,13H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1
InChIKey: XDEBRRDIMCXBPG-VOQCIKJUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC1C(C(C(C(O1)CS)O)O)O
OpenEye OEToolkits 2.0.7CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CS)O)O)O
CACTVS 3.385CO[CH]1O[CH](CS)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01C1(OC)C(O)C(O)C(O)C(O1)CS
CACTVS 3.385CO[C@@H]1O[C@H](CS)[C@H](O)[C@H](O)[C@H]1O
Name:methyl 6-thio-beta-D-galactopyranoside;
methyl 6-thio-beta-D-galactoside;
methyl 6-thio-D-galactoside;
methyl 6-thio-galactoside
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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