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BioLiP

PDB CCD ID: GI4
Number of entries in BioLiP: 2
Chemical formula: C10 H15 N2 O6
InChI: InChI=1S/C10H14N2O6/c13-3-5-7(16)8(17)9(18)10-11-4(1-6(14)15)2-12(5)10/h2,5,7-9,13,16-18H,1,3H2,(H,14,15)/p+1/t5-,7-,8+,9-/m1/s1
InChIKey: FOWXVHLJDQDRHS-BUJSFMDZSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341OC[CH]1[CH](O)[CH](O)[CH](O)c2[nH]c(CC(O)=O)c[n+]12
CACTVS 3.341OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]c(CC(O)=O)c[n+]12
OpenEye OEToolkits 1.5.0c1c([nH]c2[n+]1[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)CC(=O)O
ACDLabs 10.04O=C(O)Cc1c[n+]2c(n1)C(O)C(O)C(O)C2CO
OpenEye OEToolkits 1.5.0c1c([nH]c2[n+]1C(C(C(C2O)O)O)CO)CC(=O)O
Name:METHYL ACETIC ACID-SUBSTITUTED GLUCOIMIDAZOLE
ZINC: ZINC000058631500
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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