Chemical Components in the PDB

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WH6 : Summary

Code

WH6

One-letter code

X

Molecule name

2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

Systematic names

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

Formula

C23 H17 N O6

Formal charge

0

Molecular weight

403.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CC(N2C(=O)c1ccc(cc1C2=O)C(=O)O)Cc4c3ccccc3ccc4
SMILES CACTVS 3.341 OC(=O)C[CH](Cc1cccc2ccccc12)N3C(=O)c4ccc(cc4C3=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cccc2CC(CC(=O)O)N3C(=O)c4ccc(cc4C3=O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)C[C@@H](Cc1cccc2ccccc12)N3C(=O)c4ccc(cc4C3=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cccc2C[C@H](CC(=O)O)N3C(=O)c4ccc(cc4C3=O)C(=O)O

IUPAC InChI

InChI=1S/C23H17NO6/c25-20(26)12-16(10-14-6-3-5-13-4-1-2-7-17(13)14)24-21(27)18-9-8-15(23(29)30)11-19(18)22(24)28/h1-9,11,16H,10,12H2,(H,25,26)(H,29,30)/t16-/m1/s1

IUPAC InChI key

GPOKTQCDBPECSS-MRXNPFEDSA-N
WH6

wwPDB Information

Atom count

47 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned