BioLiP Library

PDB

BioLiP

PDB CCD ID:

BJT

Number of entries in BioLiP:

Chemical formula:

C26 H56 O34 P4

InChI:

InChI=1S/C26H56O34P4/c27-1-10(29)19(36)12(31)4-53-62(46,47)54-5-14(33)21(38)15(34)6-55-63(48,49)57-8-16(35)22(39)18(60-26-25(42)24(41)23(40)17(2-28)59-26)9-58-64(50,51)56-7-13(32)20(37)11(30)3-52-61(43,44)45/h10-42H,1-9H2,(H,46,47)(H,48,49)(H,50,51)(H2,43,44,45)/t10-,11+,12+,13-,14-,15+,16-,17-,18+,19-,20+,21-,22-,23-,24+,25-,26-/m0/s1

InChIKey:

DYIPZANUDJDCKR-AXBQPTFUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C(C1C(C(C(C(O1)OC(COP(=O)(O)OCC(C(C(COP(=O)(O)O)O)O)O)C(C(COP(=O)(O)OCC(C(C(COP(=O)(O)OCC(C(C(CO)O)O)O)O)O)O)O)O)O)O)O)O
CACTVS 3.385	OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
CACTVS 3.385	OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)OC[C@H](O)[C@H](O)[C@@H](CO[P](O)(=O)OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7	C([C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H](COP(=O)(O)OC[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)[C@H]([C@H](COP(=O)(O)OC[C@H]([C@H]([C@H](COP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)O)O)O)O)O)O)O)O

Name:

[(2~{R},3~{S},4~{S})-2-[(2~{S},3~{S},4~{R},5~{R},6~{S})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)-5-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-pentoxy]phosphoryl]oxy-pentyl] [(2~{S},3~{R},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] hydrogen phosphate