Chemical Components in the PDB

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EE2 : Summary

Code

EE2

One-letter code

X

Molecule name

(2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-(2-carboxyethyl)-6-{(E)-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-ylidene]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
OpenEye OEToolkits 1.7.6 (2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Formula

C22 H20 O7

Formal charge

0

Molecular weight

396.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)/C=C4\c3ccccc3CC4O
SMILES CACTVS 3.385 O[CH]1Cc2ccccc2C1=Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O)O
Canonical SMILES CACTVS 3.385 O[C@H]1Cc2ccccc2\C1=C/c3ccc4O[C@H](CCC(O)=O)COc4c3C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc\2c(c1)C[C@@H](/C2=C/c3ccc4c(c3C(=O)O)OC[C@H](O4)CCC(=O)O)O

IUPAC InChI

InChI=1S/C22H20O7/c23-17-10-12-3-1-2-4-15(12)16(17)9-13-5-7-18-21(20(13)22(26)27)28-11-14(29-18)6-8-19(24)25/h1-5,7,9,14,17,23H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+/t14-,17+/m1/s1

IUPAC InChI key

MFTKMGJMWGIHJP-HJKFZPBFSA-N
EE2

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-14

Last modified at

2014-04-16

Status

Released

Obsoleted

Not Assigned