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BioLiP

PDB CCD ID: G0S
Number of entries in BioLiP: 2
Chemical formula: C9 H16 O7 S
InChI: InChI=1S/C9H16O7S/c10-3-4-6(13)7(14)8(15)9(16-4)17-2-1-5(11)12/h4,6-10,13-15H,1-3H2,(H,11,12)/t4-,6+,7+,8-,9+/m1/s1
InChIKey: XMQYQVUZHDCFEM-MRCFXUCSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH](SCCC(O)=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1O[C@@H](SCCC(O)=O)[C@H](O)[C@@H](O)[C@H]1O
ACDLabs 12.01O=C(O)CCSC1OC(C(O)C(O)C1O)CO
OpenEye OEToolkits 1.9.2C(CSC1C(C(C(C(O1)CO)O)O)O)C(=O)O
OpenEye OEToolkits 1.9.2C(CS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C(=O)O
Name:3-(beta-D-galactopyranosylthio)propanoic acid;
3-(beta-D-galactosylthio)propanoic acid;
3-(D-galactosylthio)propanoic acid;
3-(galactosylthio)propanoic acid
ZINC: ZINC000059874097
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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