SEQ2FUN

BioLiP

PDB CCD ID: WKE
Number of entries in BioLiP: 5
Chemical formula: C11 H20 N2 O7
InChI: InChI=1S/C11H20N2O7/c1-4-7(13-10(18)6(16)3-14)9(17)8(11(19)20-4)12-5(2)15/h4,6-9,11,14,16-17,19H,3H2,1-2H3,(H,12,15)(H,13,18)/t4-,6-,7-,8-,9+,11-/m1/s1
InChIKey: ZAABMPWLDGVWSW-VQYCFQGSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1O[CH](O)[CH](NC(C)=O)[CH](O)[CH]1NC(=O)[CH](O)CO
CACTVS 3.385C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(=O)[C@H](O)CO
OpenEye OEToolkits 2.0.7CC1C(C(C(C(O1)O)NC(=O)C)O)NC(=O)C(CO)O
OpenEye OEToolkits 2.0.7C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NC(=O)C)O)NC(=O)[C@@H](CO)O
Name:(2~{R})-~{N}-[(2~{R},3~{S},4~{S},5~{R},6~{R})-5-acetamido-2-methyl-4,6-bis(oxidanyl)oxan-3-yl]-2,3-bis(oxidanyl)propanamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).