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BioLiP

PDB CCD ID: 445
Number of entries in BioLiP: 2
Chemical formula: C14 H18 N2 O7
InChI: InChI=1S/C14H18N2O7/c17-6-8-9(18)10(19)11(20)14(23-8)16-13(22)12(21)15-7-4-2-1-3-5-7/h1-5,8-11,14,17-20H,6H2,(H,15,21)(H,16,22)/t8-,9-,10+,11-,14-/m1/s1
InChIKey: MWGDULHTYQLGFY-YNXVLUOKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC[CH]1O[CH](NC(=O)C(=O)Nc2ccccc2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1ccc(cc1)NC(=O)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)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)Nc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04O=C(NC1OC(C(O)C(O)C1O)CO)C(=O)Nc2ccccc2
Name:N-[oxo(phenylamino)acetyl]-beta-D-glucopyranosylamine;
N-[oxo(phenylamino)acetyl]-beta-D-glucosylamine;
N-[oxo(phenylamino)acetyl]-D-glucosylamine;
N-[oxo(phenylamino)acetyl]-glucosylamine
ChEMBL: CHEMBL1230224
ZINC: ZINC000039107802
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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