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BioLiP

PDB CCD ID: 4D1
Number of entries in BioLiP: 1
Chemical formula: C19 H26 N2 O7
InChI: InChI=1S/C19H26N2O7/c1-10(2)12-6-3-11(4-7-12)5-8-14(23)20-19(27)21-18-17(26)16(25)15(24)13(9-22)28-18/h3-8,10,13,15-18,22,24-26H,9H2,1-2H3,(H2,20,21,23,27)/b8-5+/t13-,15-,16+,17-,18-/m1/s1
InChIKey: RIYKPZZUXJMBTL-AWRGUQPNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)c1ccc(cc1)/C=C/C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.385CC(C)c1ccc(/C=C/C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
OpenEye OEToolkits 1.9.2CC(C)c1ccc(cc1)C=CC(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O
ACDLabs 12.01c2c(\C=C\C(=O)NC(NC1OC(CO)C(O)C(C1O)O)=O)ccc(C(C)C)c2
CACTVS 3.385CC(C)c1ccc(C=CC(=O)NC(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1
Name:N-({(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}carbamoyl)-beta-D-glucopyranosylamine
ZINC: ZINC000263620971
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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