Chemical Components in the PDB

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LNQ : Summary

Code

LNQ

One-letter code

X

Molecule name

3-AMINO-4-{3-[2-(2-PROPOXY-ETHOXY)-ETHOXY]-PROPYLAMINO}-CYCLOBUT-3-ENE-1,2-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-amino-4-({3-[2-(2-propoxyethoxy)ethoxy]propyl}amino)cyclobut-3-ene-1,2-dione
OpenEye OEToolkits 1.5.0 3-amino-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]cyclobut-3-ene-1,2-dione

Formula

C14 H24 N2 O5

Formal charge

0

Molecular weight

300.351 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(N)=C(NCCCOCCOCCOCCC)C1=O
SMILES CACTVS 3.341 CCCOCCOCCOCCCNC1=C(N)C(=O)C1=O
SMILES OpenEye OEToolkits 1.5.0 CCCOCCOCCOCCCNC1=C(C(=O)C1=O)N
Canonical SMILES CACTVS 3.341 CCCOCCOCCOCCCNC1=C(N)C(=O)C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCOCCOCCOCCCNC1=C(C(=O)C1=O)N

IUPAC InChI

InChI=1S/C14H24N2O5/c1-2-5-19-7-9-21-10-8-20-6-3-4-16-12-11(15)13(17)14(12)18/h16H,2-10,15H2,1H3

IUPAC InChI key

ZUVPNXOKAPTNLU-UHFFFAOYSA-N
LNQ

wwPDB Information

Atom count

45 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-05-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned