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BioLiP

PDB CCD ID: 9PT
Number of entries in BioLiP: 1
Chemical formula: C32 H45 N4 O15
InChI: InChI=1S/C32H45N4O15/c37-12-18-21(40)24(43)25(44)31(48-18)51-29-23(42)20(14-39)49-32(27(29)46)50-28-22(41)19(13-38)47-30(26(28)45)36-11-16(33-34-36)7-4-10-35-9-3-6-15-5-1-2-8-17(15)35/h1-3,5-6,8-9,11,18-32,37-46H,4,7,10,12-14H2/q+1/t18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28+,29+,30-,31+,32+/m1/s1
InChIKey: ZDLMHTZQWQBSDO-DGUZUYFASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(CCC[n+]5cccc6ccccc56)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)ccc[n+]2CCCc3cn(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
CACTVS 3.385OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@H]3O)n4cc(CCC[n+]5cccc6ccccc56)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)ccc[n+]2CCCc3cn(nn3)C4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
Name:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
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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