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BioLiP

PDB CCD ID: MAG
Number of entries in BioLiP: 17
Chemical formula: C9 H17 N O6
InChI: InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9-/m1/s1
InChIKey: ZEVOCXOZYFLVKN-JGKVKWKGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
CACTVS 3.341CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
ACDLabs 10.04O=C(NC1C(O)C(O)C(OC1OC)CO)C
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O)O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1OC)CO)O)O
Name:methyl 2-acetamido-2-deoxy-beta-D-glucopyranoside;
BETA-METHYL-N-ACETYL-D-GLUCOSAMINE;
methyl 2-acetamido-2-deoxy-beta-D-glucoside;
methyl 2-acetamido-2-deoxy-D-glucoside;
methyl 2-acetamido-2-deoxy-glucoside
DrugBank: DB04426
ZINC: ZINC000005234411
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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