Chemical Components in the PDB

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LK5 : Summary

Code

LK5

One-letter code

X

Molecule name

(1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,4R,7aR)-4-butoxy-1-[(1R)-1-formylpropyl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid
OpenEye OEToolkits 1.5.0 (3S,3aR,7R)-7-butoxy-3-[(2R)-1-oxobutan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-isoindole-1-carboxylic acid

Formula

C17 H27 N O4

Formal charge

0

Molecular weight

309.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CC(C2NC(=C1C(OCCCC)CCCC12)C(=O)O)CC
SMILES CACTVS 3.341 CCCCO[CH]1CCC[CH]2[CH](NC(=C12)C(O)=O)[CH](CC)C=O
SMILES OpenEye OEToolkits 1.5.0 CCCCOC1CCCC2C1=C(NC2C(CC)C=O)C(=O)O
Canonical SMILES CACTVS 3.341 CCCCO[C@@H]1CCC[C@H]2[C@H](NC(=C12)C(O)=O)[C@@H](CC)C=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCO[C@@H]1CCC[C@@H]2C1=C(N[C@@H]2[C@@H](CC)C=O)C(=O)O

IUPAC InChI

InChI=1S/C17H27NO4/c1-3-5-9-22-13-8-6-7-12-14(13)16(17(20)21)18-15(12)11(4-2)10-19/h10-13,15,18H,3-9H2,1-2H3,(H,20,21)/t11-,12+,13+,15+/m0/s1

IUPAC InChI key

WRBRCIHZCYLBFW-KYEXWDHISA-N
LK5

wwPDB Information

Atom count

49 (22 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