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BioLiP

PDB CCD ID: 8GP
Number of entries in BioLiP: 1
Chemical formula: C11 H18 N2 O7
InChI: InChI=1S/C11H18N2O7/c14-3-5-6(15)7(16)8(17)11(20-5)13-10(19)9(18)12-4-1-2-4/h4-8,11,14-17H,1-3H2,(H,12,18)(H,13,19)/t5-,6-,7+,8-,11-/m1/s1
InChIKey: ZDEMZENRHYGLSV-NEBGFLKFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC[CH]1O[CH](NC(=O)C(=O)NC2CC2)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@@H](NC(=O)C(=O)NC2CC2)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C1CC1NC(=O)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
OpenEye OEToolkits 1.5.0C1CC1NC(=O)C(=O)NC2C(C(C(C(O2)CO)O)O)O
ACDLabs 10.04O=C(NC1OC(C(O)C(O)C1O)CO)C(=O)NC2CC2
Name:N-[(cyclopropylamino)(oxo)acetyl]-beta-D-glucopyranosylamine;
N-(BETA-D-GLUCOPYRANOSYL)-N'-CYCLOPROPYL OXALAMIDE;
N-[(cyclopropylamino)(oxo)acetyl]-beta-D-glucosylamine;
N-[(cyclopropylamino)(oxo)acetyl]-D-glucosylamine;
N-[(cyclopropylamino)(oxo)acetyl]-glucosylamine
ChEMBL: CHEMBL1230626
ZINC: ZINC000016052004
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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