Chemical Components in the PDB

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U6J : Summary

Code

U6J

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C6 H18 O24 P6

Formal charge

0

Molecular weight

660.035 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(OP(O)(=O)O)C(OP(O)(OP(O)(O)=O)=O)C(C(C(O)C1OP(O)(O)=O)OP(O)(O)=O)OP(=O)(O)O
SMILES CACTVS 3.385 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)O
Canonical SMILES CACTVS 3.385 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](C1O)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/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(29-36(23,24)30-35(20,21)22)5(28-34(17,18)19)3(1)26-32(11,12)13/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+

IUPAC InChI key

FFZGWHDHUIRNPY-KXXVROSKSA-N
U6J

wwPDB Information

Atom count

54 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-28

Last modified at

2021-02-26

Status

Released

Obsoleted

Not Assigned