Chemical Components in the PDB

pdbe.org/chem
spacer

O81 : Summary

Code

O81

One-letter code

X

Molecule name

(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphono hydrogen phosphate

Formula

C6 H19 O27 P7

Formal charge

0

Molecular weight

740.015 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OP(OP(OC1C(C(C(C(OP(O)(O)=O)C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)(O)=O)(O)=O
SMILES CACTVS 3.385 O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.7 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
Canonical SMILES CACTVS 3.385 O[P](O)(=O)O[C@@H]1[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [C@H]1([C@H](C([C@@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4-,5-,6-/m1/s1

IUPAC InChI key

UPHPWXPNZIOZJL-UOTPTPDRSA-N
O81

wwPDB Information

Atom count

59 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-18

Last modified at

2020-04-24

Status

Released

Obsoleted

Not Assigned