Chemical Components in the PDB

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LK7 : Summary

Code

LK7

One-letter code

X

Molecule name

(1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,4S,7aS)-1-[(1E)-1-formylprop-1-en-1-yl]-4-methoxy-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid
OpenEye OEToolkits 1.5.0 (3R,3aS,7S)-7-methoxy-3-(1-oxobut-2-en-2-yl)-3,3a,4,5,6,7-hexahydro-2H-isoindole-1-carboxylic acid

Formula

C14 H19 N O4

Formal charge

0

Molecular weight

265.305 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C/C(=C/C)C1NC(=C2C1CCCC2OC)C(=O)O
SMILES CACTVS 3.341 CO[CH]1CCC[CH]2[CH](NC(=C12)C(O)=O)C(=CC)C=O
SMILES OpenEye OEToolkits 1.5.0 CC=C(C=O)C1C2CCCC(C2=C(N1)C(=O)O)OC
Canonical SMILES CACTVS 3.341 CO[C@H]1CCC[C@@H]2[C@@H](NC(=C12)C(O)=O)C(=C/C)\C=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC=C(C=O)[C@H]1[C@H]2CCC[C@@H](C2=C(N1)C(=O)O)OC

IUPAC InChI

InChI=1S/C14H19NO4/c1-3-8(7-16)12-9-5-4-6-10(19-2)11(9)13(15-12)14(17)18/h3,7,9-10,12,15H,4-6H2,1-2H3,(H,17,18)/b8-3-/t9-,10-,12-/m0/s1

IUPAC InChI key

ZYKSDPVHVMSKIL-IIHMJNQGSA-N
LK7

wwPDB Information

Atom count

38 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned