Chemical Components in the PDB

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EPS : Summary

Code

EPS

One-letter code

X

Molecule name

5-[(1-CARBOXYVINYL)OXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID

Synonyms

5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,4S,5R)-5-[(1-carboxyethenyl)oxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid
OpenEye OEToolkits 1.5.0 (3R,4S,5R)-4-hydroxy-5-(3-hydroxy-3-oxo-prop-1-en-2-yl)oxy-3-phosphonooxy-cyclohexene-1-carboxylic acid

Formula

C10 H13 O10 P

Formal charge

0

Molecular weight

324.178 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1=CC(OP(=O)(O)O)C(O)C(O/C(C(=O)O)=C)C1
SMILES CACTVS 3.341 O[CH]1[CH](CC(=C[CH]1O[P](O)(O)=O)C(O)=O)OC(=C)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C=C(C(=O)O)OC1CC(=CC(C1O)OP(=O)(O)O)C(=O)O
Canonical SMILES CACTVS 3.341 O[C@H]1[C@@H](CC(=C[C@H]1O[P](O)(O)=O)C(O)=O)OC(=C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C=C(C(=O)O)O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O

IUPAC InChI

InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1

IUPAC InChI key

QUTYKIXIUDQOLK-PRJMDXOYSA-N
EPS

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-09-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned