Chemical Components in the PDB

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6ES : Summary

Code

6ES

One-letter code

X

Molecule name

(2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(pentanoyloxy)propan-2-yl decanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(pentanoyloxy)propan-2-yl decanoate
OpenEye OEToolkits 2.0.4 [(2~{S})-1-[oxidanyl-[(2~{S},3~{S},5~{S},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-3-pentanoyloxy-propan-2-yl] decanoate

Formula

C24 H45 O13 P

Formal charge

0

Molecular weight

572.58 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCCC(OCC(COP(O)(OC1C(C(C(C(C1O)O)O)O)O)=O)OC(=O)CCCCCCCCC)=O
SMILES CACTVS 3.385 CCCCCCCCCC(=O)O[CH](COC(=O)CCCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.4 CCCCCCCCCC(=O)OC(COC(=O)CCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCC)CO[P](O)(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.4 CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)O

IUPAC InChI

InChI=1S/C24H45O13P/c1-3-5-7-8-9-10-11-13-18(26)36-16(14-34-17(25)12-6-4-2)15-35-38(32,33)37-24-22(30)20(28)19(27)21(29)23(24)31/h16,19-24,27-31H,3-15H2,1-2H3,(H,32,33)/t16-,19-,20-,21-,22+,23-,24+/m0/s1

IUPAC InChI key

YWVFSDQOBMMIAJ-CLASQLQRSA-N
6ES

wwPDB Information

Atom count

83 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-23

Last modified at

2016-05-20

Status

Released

Obsoleted

Not Assigned