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BioLiP

PDB CCD ID: T68
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N3 O7
InChI: InChI=1S/C13H17N3O7/c17-5-7-8(18)9(19)10(20)12(23-7)16-13(22)15-11(21)6-3-1-2-4-14-6/h1-4,7-10,12,17-20H,5H2,(H2,15,16,21,22)/t7-,8-,9+,10-,12-/m1/s1
InChIKey: CGKGUAIYBUNWNI-WSOSLHDDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC[CH]1O[CH](NC(=O)NC(=O)c2ccccn2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6c1ccnc(c1)C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O
OpenEye OEToolkits 1.7.6c1ccnc(c1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.370OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccccn2)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ncccc2
Name:N-[(pyridin-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine;
N-[(pyridin-2-ylcarbonyl)carbamoyl]-beta-D-glucosylamine;
N-[(pyridin-2-ylcarbonyl)carbamoyl]-D-glucosylamine;
N-[(pyridin-2-ylcarbonyl)carbamoyl]-glucosylamine
ChEMBL: CHEMBL3322308
ZINC: ZINC000095920923
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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