Chemical Components in the PDB

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JQ5 : Summary

Code

JQ5

One-letter code

X

Molecule name

4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanylidene-butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanylidene-butanoic acid

Formula

C6 H11 O6 P

Formal charge

0

Molecular weight

210.122 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCO[P](O)(=O)C(=O)CCC(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCOP(=O)(C(=O)CCC(=O)O)O
Canonical SMILES CACTVS 3.385 CCO[P](O)(=O)C(=O)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOP(=O)(C(=O)CCC(=O)O)O

IUPAC InChI

InChI=1S/C6H11O6P/c1-2-12-13(10,11)6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8)(H,10,11)

IUPAC InChI key

YEJCRQSMXRSGOQ-UHFFFAOYSA-N
JQ5

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-16

Last modified at

2019-09-06

Status

Released

Obsoleted

Not Assigned