Chemical Components in the PDB

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2JA : Summary

Code

2JA

One-letter code

X

Molecule name

[(E)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phosphinic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 [(E)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phosphinic acid

Formula

C6 H14 O7 P2

Formal charge

0

Molecular weight

260.119 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(CO)=CCC[P](O)(=O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(=CCCP(=O)(O)OP(=O)(O)O)CO
Canonical SMILES CACTVS 3.385 C\C(CO)=C/CC[P](O)(=O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C/C(=C\CCP(=O)(O)OP(=O)(O)O)/CO

IUPAC InChI

InChI=1S/C6H14O7P2/c1-6(5-7)3-2-4-14(8,9)13-15(10,11)12/h3,7H,2,4-5H2,1H3,(H,8,9)(H2,10,11,12)/b6-3+

IUPAC InChI key

YYYUHBYKZCBOPY-ZZXKWVIFSA-N
2JA

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-28

Last modified at

2014-04-18

Status

Released

Obsoleted

Not Assigned