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BioLiP

PDB CCD ID: NBY
Number of entries in BioLiP: 2
Chemical formula: C14 H17 N3 O9
InChI: InChI=1S/C14H17N3O9/c18-5-8-9(19)10(20)11(21)13(26-8)16-14(23)15-12(22)6-1-3-7(4-2-6)17(24)25/h1-4,8-11,13,18-21H,5H2,(H2,15,16,22,23)/t8-,9-,10+,11-,13-/m1/s1
InChIKey: TXVZHPDFTXBTMX-BZNQNGANSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[N+](=O)[O-]
CACTVS 3.341OC[CH]1O[CH](NC(=O)NC(=O)c2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O)[N+](=O)[O-]
ACDLabs 10.04O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc([N+]([O-])=O)cc2
Name:N-{[(4-nitrophenyl)carbonyl]carbamoyl}-beta-D-glucopyranosylamine;
N-{[(4-nitrophenyl)carbonyl]carbamoyl}-beta-D-glucosylamine;
N-{[(4-nitrophenyl)carbonyl]carbamoyl}-D-glucosylamine;
N-{[(4-nitrophenyl)carbonyl]carbamoyl}-glucosylamine
ChEMBL: CHEMBL554821
ZINC: ZINC000038965469
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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