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BioLiP

PDB CCD ID: ZIA
Number of entries in BioLiP: 3
Chemical formula: C13 H22 N2 O7
InChI: InChI=1S/C13H22N2O7/c1-6(17)14-10-12(20)11(19)8(4-16)22-13(10)21-5-7-2-3-9(18)15-7/h7-8,10-13,16,19-20H,2-5H2,1H3,(H,14,17)(H,15,18)/t7-,8-,10-,11-,12-,13-/m1/s1
InChIKey: KCXADKXCRNBSFF-IOJHDDLYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C(C(OC1OCC2CCC(=O)N2)CO)O)O
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OC[CH]2CCC(=O)N2
ACDLabs 12.01CC(=O)NC1C(O)C(O)C(CO)OC1OCC1CCC(=O)N1
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@H]2CCC(=O)N2)CO)O)O
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]2CCC(=O)N2
Name:[(2R)-5-oxopyrrolidin-2-yl]methyl 2-acetamido-2-deoxy-beta-D-glucopyranoside
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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