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BioLiP

PDB CCD ID: 475
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N3 O7
InChI: InChI=1S/C13H17N3O7/c17-5-6-8(18)9(19)10(20)13(23-6)16-12(22)11(21)15-7-3-1-2-4-14-7/h1-4,6,8-10,13,17-20H,5H2,(H,16,22)(H,14,15,21)/t6-,8-,9+,10-,13-/m1/s1
InChIKey: XWDCGBAAIPNJDU-ODYQSLDMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccnc(c1)NC(=O)C(=O)NC2C(C(C(C(O2)CO)O)O)O
CACTVS 3.341OC[C@H]1O[C@@H](NC(=O)C(=O)Nc2ccccn2)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04O=C(NC1OC(C(O)C(O)C1O)CO)C(=O)Nc2ncccc2
OpenEye OEToolkits 1.5.0c1ccnc(c1)NC(=O)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.341OC[CH]1O[CH](NC(=O)C(=O)Nc2ccccn2)[CH](O)[CH](O)[CH]1O
Name:N-[oxo(pyridin-2-ylamino)acetyl]-beta-D-glucopyranosylamine;
N-[oxo(pyridin-2-ylamino)acetyl]-beta-D-glucosylamine;
N-[oxo(pyridin-2-ylamino)acetyl]-D-glucosylamine;
N-[oxo(pyridin-2-ylamino)acetyl]-glucosylamine
ChEMBL: CHEMBL1230240
ZINC: ZINC000039107527
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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