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BioLiP

PDB CCD ID: F85
Number of entries in BioLiP: 1
Chemical formula: C18 H26 N2 O7
InChI: InChI=1S/C18H26N2O7/c1-18(2,3)10-6-4-9(5-7-10)15(25)19-17(26)20-16-14(24)13(23)12(22)11(8-21)27-16/h4-7,11-14,16,21-24H,8H2,1-3H3,(H2,19,20,25,26)/t11-,12-,13+,14-,16-/m1/s1
InChIKey: VMCPCJUGMOJLFS-XYFZXANASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc(cc2)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O
CACTVS 3.370CC(C)(C)c1ccc(cc1)C(=O)NC(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.370CC(C)(C)c1ccc(cc1)C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
Name:N-[(4-tert-butylbenzoyl)carbamoyl]-beta-D-glucopyranosylamine
ChEMBL: CHEMBL3322301
ZINC: ZINC000095920971
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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