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BioLiP

PDB CCD ID: NGK
Number of entries in BioLiP: 3
Chemical formula: C8 H15 N O9 S
InChI: InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8+/m1/s1
InChIKey: WHCJUIFHMJFEFZ-YQXRAVKXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O[S](O)(=O)=O)[C@@H]1O
ACDLabs 10.04O=S(=O)(O)OC1C(OC(O)C(NC(=O)C)C1O)CO
CACTVS 3.341CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[S](O)(=O)=O)[CH]1O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)OS(=O)(=O)O)O
Name:2-acetamido-2-deoxy-4-O-sulfo-alpha-D-galactopyranose;
2-(ACETYLAMINO)-2-DEOXY-4-O-SULFO-ALPHA-D-GALACTOPYRANOSE;
N-acetyl-4-O-sulfo-alpha-D-galactosamine;
2-acetamido-2-deoxy-4-O-sulfo-alpha-D-galactose;
2-acetamido-2-deoxy-4-O-sulfo-D-galactose;
2-acetamido-2-deoxy-4-O-sulfo-galactose
DrugBank: DB04492
ZINC: ZINC000030160238
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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