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BioLiP

PDB CCD ID: NM6
Number of entries in BioLiP: 4
Chemical formula: C11 H20 N2 O7
InChI: InChI=1S/C11H20N2O7/c1-4(10(12)17)19-9-7(13-5(2)15)11(18)20-6(3-14)8(9)16/h4,6-9,11,14,16,18H,3H2,1-2H3,(H2,12,17)(H,13,15)/t4-,6-,7-,8-,9-,11-/m1/s1
InChIKey: MLHXTMGNPGMLSD-YVNCZSHWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(N)=O
OpenEye OEToolkits 1.7.6C[C@H](C(=O)N)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C
ACDLabs 12.01O=C(N)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C
CACTVS 3.385C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(N)=O
OpenEye OEToolkits 1.7.6CC(C(=O)N)OC1C(C(OC(C1O)CO)O)NC(=O)C
Name:2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-beta-D-glucopyranose;
(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanamide;
N-acetyl-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-beta-D-glucosamine;
2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-beta-D-glucose;
2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-D-glucose;
2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-glucose
ZINC: ZINC000033922542
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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