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BioLiP

PDB CCD ID: 179
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N2 O7
InChI: InChI=1S/C18H20N2O7/c21-8-12-13(22)14(23)15(24)18(27-12)20-17(26)16(25)19-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-15,18,21-24H,8H2,(H,19,25)(H,20,26)/t12-,13-,14+,15-,18-/m1/s1
InChIKey: WDRIXCWRSIXUDT-VPKNTQAGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)NC(=O)C(=O)NC3C(C(C(C(O3)CO)O)O)O
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)NC(=O)C(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
CACTVS 3.341OC[CH]1O[CH](NC(=O)C(=O)Nc2ccc3ccccc3c2)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@@H](NC(=O)C(=O)Nc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04O=C(NC1OC(C(O)C(O)C1O)CO)C(=O)Nc3cc2ccccc2cc3
Name:N-[(naphthalen-2-ylamino)(oxo)acetyl]-beta-D-glucopyranosylamine
ChEMBL: CHEMBL1229682
ZINC: ZINC000039107492
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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