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BioLiP

PDB CCD ID: G7C
Number of entries in BioLiP: 4
Chemical formula: C23 H47 N O24 P2
InChI: InChI=1S/C23H47NO24P2/c1-9(28)24-17-21(38)20(37)16(4-27)47-23(17)48-22(14(33)7-45-49(39,40)43-5-12(31)18(35)10(29)2-25)15(34)8-46-50(41,42)44-6-13(32)19(36)11(30)3-26/h10-23,25-27,29-38H,2-8H2,1H3,(H,24,28)(H,39,40)(H,41,42)/t10?,11?,12-,13+,14+,15-,16-,17-,18+,19?,20-,21-,22+,23+/m1/s1
InChIKey: UQOCSXCRLULBKU-APIFBWIWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]([C@@H](O)CO[P](O)(=O)OC[C@@H](O)[C@@H](O)C(O)CO)[C@H](O)CO[P](O)(=O)OC[C@H](O)C(O)C(O)CO
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC([C@@H](COP(=O)(O)OC[C@@H]([C@H]([C@H](CO)O)O)O)O)[C@H](COP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)CO)O)O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C(C(OC1OC(C(COP(=O)(O)OCC(C(C(CO)O)O)O)O)C(COP(=O)(O)OCC(C(C(CO)O)O)O)O)CO)O)O
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]([CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)C(O)CO)[CH](O)CO[P](O)(=O)OC[CH](O)C(O)C(O)CO
Name:[(2~{S},4~{R})-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,4-bis(oxidanyl)-5-[oxidanyl-[(2~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-pentyl] [(2~{R},3~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate
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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