Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ISJ : Summary

Code

ISJ

One-letter code

X

Molecule name

(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid

Synonyms

Chorismic Acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
OpenEye OEToolkits 1.7.2 (3R,4R)-4-oxidanyl-3-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohexa-1,5-diene-1-carboxylic acid

Formula

C10 H10 O6

Formal charge

0

Molecular weight

226.183 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1=CC(O/C(C(=O)O)=C)C(O)C=C1
SMILES CACTVS 3.370 O[CH]1C=CC(=C[CH]1OC(=C)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.2 C=C(C(=O)O)OC1C=C(C=CC1O)C(=O)O
Canonical SMILES CACTVS 3.370 O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O

IUPAC InChI

InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1

IUPAC InChI key

WTFXTQVDAKGDEY-HTQZYQBOSA-N
ISJ

wwPDB Information

Atom count

26 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-29

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned