Chemical Components in the PDB

pdbe.org/chem
spacer

DK2 : Summary

Code

DK2

One-letter code

X

Molecule name

2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
OpenEye OEToolkits 1.5.0 2-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxo-propan-2-yl]-1,3-dioxo-isoindole-5-carboxylic acid

Formula

C18 H13 N O7

Formal charge

0

Molecular weight

355.298 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N2C(=O)c1cc(ccc1C2=O)C(=O)O)Cc3ccc(O)cc3
SMILES CACTVS 3.341 OC(=O)[CH](Cc1ccc(O)cc1)N2C(=O)c3ccc(cc3C2=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(C(=O)O)N2C(=O)c3ccc(cc3C2=O)C(=O)O)O
Canonical SMILES CACTVS 3.341 OC(=O)[C@@H](Cc1ccc(O)cc1)N2C(=O)c3ccc(cc3C2=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C[C@H](C(=O)O)N2C(=O)c3ccc(cc3C2=O)C(=O)O)O

IUPAC InChI

InChI=1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/t14-/m1/s1

IUPAC InChI key

QISJEFYTLZTWIQ-CQSZACIVSA-N
DK2

wwPDB Information

Atom count

39 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-05-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned