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BioLiP

PDB CCD ID: 9PN
Number of entries in BioLiP: 1
Chemical formula: C28 H43 N4 O15
InChI: InChI=1S/C28H43N4O15/c33-10-14-17(36)20(39)21(40)27(44-14)47-25-19(38)16(12-35)45-28(23(25)42)46-24-18(37)15(11-34)43-26(22(24)41)32-9-13(29-30-32)5-4-8-31-6-2-1-3-7-31/h1-3,6-7,9,14-28,33-42H,4-5,8,10-12H2/q+1/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26-,27+,28+/m1/s1
InChIKey: KBNJHYMTJQZFJJ-ZJLPYKFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc[n+](cc1)CCCc2cn(nn2)C3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)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+]5ccccc5)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
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+]5ccccc5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6c1cc[n+](cc1)CCCc2cn(nn2)[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)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)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-pyridin-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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