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BioLiP

PDB CCD ID: 6C2
Number of entries in BioLiP: 2
Chemical formula: C9 H15 N O7
InChI: InChI=1S/C9H15NO7/c1-3(11)10-4-5(12)6(13)7(8(14)15)17-9(4)16-2/h4-7,9,12-13H,1-2H3,(H,10,11)(H,14,15)/t4-,5-,6+,7+,9-/m1/s1
InChIKey: HPXHVBAASZCSSR-CRYJZLASSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC1C(OC(C(C1O)NC(=O)C)OC)C(O)=O
OpenEye OEToolkits 1.9.2CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)C(=O)O)O)O
OpenEye OEToolkits 1.9.2CC(=O)NC1C(C(C(OC1OC)C(=O)O)O)O
CACTVS 3.385CO[CH]1O[CH]([CH](O)[CH](O)[CH]1NC(C)=O)C(O)=O
CACTVS 3.385CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O
Name:methyl 2-acetamido-2-deoxy-beta-D-glucopyranosiduronic acid;
methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosiduronic acid;
methyl 2-acetamido-2-deoxy-beta-D-glucosiduronic acid;
methyl 2-acetamido-2-deoxy-D-glucosiduronic acid;
methyl 2-acetamido-2-deoxy-glucosiduronic acid
ZINC: ZINC000584904713
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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