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BioLiP Library

PDB CCD ID: 6S2
Number of entries in BioLiP: 6
Chemical formula: C9 H17 N O9 S
InChI: InChI=1S/C9H17NO9S/c1-4(11)10-6-8(13)7(12)5(19-9(6)17-2)3-18-20(14,15)16/h5-9,12-13H,3H2,1-2H3,(H,10,11)(H,14,15,16)/t5-,6-,7-,8-,9-/m1/s1
InChIKey: YXCFEMRJLRBLKN-JGKVKWKGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)COS(=O)(=O)O)O)O
OpenEye OEToolkits 1.9.2CC(=O)NC1C(C(C(OC1OC)COS(=O)(=O)O)O)O
CACTVS 3.385CO[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1NC(C)=O
CACTVS 3.385CO[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
ACDLabs 12.01OC1C(OC(C(C1O)NC(C)=O)OC)COS(O)(=O)=O
Name:methyl 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranoside;
methyl 2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranoside;
methyl 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucoside;
methyl 2-acetamido-2-deoxy-6-O-sulfo-D-glucoside;
methyl 2-acetamido-2-deoxy-6-O-sulfo-glucoside
ZINC: ZINC000199339459
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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