SEQ2FUN

BioLiP

PDB CCD ID: A1JA7
Number of entries in BioLiP: 0
Chemical formula: C29 H51 N5 O21
InChI: InChI=1S/C29H51N5O21/c1-7(39)33-12-8(3-35)49-26(54-23-16(43)24(34-28(30)31)48-11(6-38)20(23)55-29(32)46)17(44)21(12)52-27-18(45)22(13(40)9(4-36)50-27)53-25-15(42)14(41)19(47-2)10(5-37)51-25/h8-27,35-38,40-45H,3-6H2,1-2H3,(H2,32,46)(H,33,39)(H4,30,31,34)/t8-,9-,10-,11+,12-,13+,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24+,25+,26+,27+/m1/s1
InChIKey: IDNIPLSFYFMZQT-LORGCGRJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)NC1C(OC(C(C1OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)OC)O)O)O)O)OC4C(C(OC(C4OC(=O)N)CO)NC(=N)N)O)CO
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\N[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO)OC(=O)N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)OC)O)O)O)O)O
CACTVS 3.385CO[CH]1[CH](O)[CH](O)[CH](O[CH]1CO)O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](O[CH](CO)[CH]3NC(C)=O)O[CH]4[CH](O)[CH](NC(N)=N)O[CH](CO)[CH]4OC(N)=O)[CH]2O
CACTVS 3.385CO[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O[C@H](CO)[C@H]3NC(C)=O)O[C@@H]4[C@@H](O)[C@@H](NC(N)=N)O[C@@H](CO)[C@@H]4OC(N)=O)[C@@H]2O
Name:[(2~{S},3~{S},4~{R},5~{R},6~{S})-4-[(2~{S},3~{R},4~{S},5~{R},6~{S})-5-acetamido-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-5-methoxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-oxan-2-yl]oxy-6-carbamimidamido-2-(hydroxymethyl)-5-oxidanyl-oxan-3-yl] carbamate
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).