SEQ2FUN

BioLiP

PDB CCD ID: OVD
Number of entries in BioLiP: 2
Chemical formula: C20 H34 N4 O11
InChI: InChI=1S/C20H34N4O11/c1-3-4-31-19-13(22-9(2)27)15(29)17(12(7-26)34-19)35-20-16(30)18(14(28)11(6-25)33-20)32-8-10-5-21-24-23-10/h5,11-20,25-26,28-30H,3-4,6-8H2,1-2H3,(H,22,27)(H,21,23,24)/t11-,12-,13-,14+,15-,16-,17-,18+,19-,20+/m1/s1
InChIKey: BHUHIMJWCDUIMU-MRHFAZSRSA-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)OCc3c[nH]nn3)O)O)NC(=O)C
OpenEye OEToolkits 3.1.0.0CCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OCc3c[nH]nn3)O)O)NC(=O)C
CACTVS 3.385CCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3c[nH]nn3)[CH]2O)[CH](O)[CH]1NC(C)=O
CACTVS 3.385CCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3c[nH]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)-3,5-bis(oxidanyl)-4-(1~{H}-1,2,3-triazol-4-ylmethoxy)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).