Chemical Components in the PDB

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6R2 : Summary

Code

6R2

One-letter code

X

Molecule name

[bis(chloranyl)-[oxidanyl-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]methyl]phosphonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 [bis(chloranyl)-[oxidanyl-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]methyl]phosphonic acid

Formula

C16 H28 Cl2 O6 P2

Formal charge

0

Molecular weight

449.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.5 CC(=CCCC(=CCCC(=CCOP(=O)(C(P(=O)(O)O)(Cl)Cl)O)C)C)C
Canonical SMILES CACTVS 3.385 CC(C)=CCCC(/C)=C/CCC(/C)=C/CO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.5 CC(=CCC/C(=C/CC/C(=C/COP(=O)(C(P(=O)(O)O)(Cl)Cl)O)/C)/C)C

IUPAC InChI

InChI=1S/C16H28Cl2O6P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-26(22,23)16(17,18)25(19,20)21/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,22,23)(H2,19,20,21)/b14-9+,15-11+

IUPAC InChI key

SCZVAQFGXARGRA-YFVJMOTDSA-N
6R2

wwPDB Information

Atom count

54 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-21

Last modified at

2019-06-07

Status

Released

Obsoleted

Not Assigned