SEQ2FUN

BioLiP

PDB CCD ID: OV6
Number of entries in BioLiP: 2
Chemical formula: C21 H36 N4 O11
InChI: InChI=1S/C21H36N4O11/c1-4-5-32-20-14(22-10(2)28)16(30)18(13(8-27)35-20)36-21-17(31)19(15(29)12(7-26)34-21)33-9-11-6-25(3)24-23-11/h6,12-21,26-27,29-31H,4-5,7-9H2,1-3H3,(H,22,28)/t12-,13-,14-,15+,16-,17-,18-,19+,20-,21+/m1/s1
InChIKey: MSOLTVRMDPXMPE-WFNKYQNYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OCc3cn(nn3)C)O)O)NC(=O)C
CACTVS 3.385CCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3cn(C)nn3)[CH]2O)[CH](O)[CH]1NC(C)=O
OpenEye OEToolkits 3.1.0.0CCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OCc3cn(nn3)C)O)O)NC(=O)C
CACTVS 3.385CCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(C)nn3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
Name:~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-4-[(1-methyl-1,2,3-triazol-4-yl)methoxy]-3,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide
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).