Chemical Components in the PDB

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SPW : Summary

Code

SPW

One-letter code

X

Molecule name

N,N'-BIS(3-AMMONIOPROPYL)BUTANE-1,4-DIAMINIUM

Synonyms

SPERMINE (FULLY DEUTERATED FORM)

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N'-bis[3-(~2~H_3_)ammoniopropyl]butane-1,4-(~2~H_4_)diaminium
OpenEye OEToolkits 1.7.2 trideuterio-[3-[dideuterio-[4-[dideuterio-[3-(trideuterioazaniumyl)propyl]azaniumyl]butyl]azaniumyl]propyl]azanium

Formula

C10 H20 N4

Formal charge

4

Molecular weight

216.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [2H][N+]([2H])(CCC[N+]([2H])([2H])[2H])CCCC[N+]([2H])([2H])CCC[N+]([2H])([2H])[2H]
SMILES CACTVS 3.370 [N+](CCC[N+](CCCC[N+](CCC[N+]([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])([2H])[2H]
SMILES OpenEye OEToolkits 1.7.2 [2H][N+]([2H])([2H])CCC[N+]([2H])([2H])CCCC[N+]([2H])([2H])CCC[N+]([2H])([2H])[2H]
Canonical SMILES CACTVS 3.370 [N+](CCC[N+](CCCC[N+](CCC[N+]([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])([2H])[2H]
Canonical SMILES OpenEye OEToolkits 1.7.2 [2H][N+]([2H])([2H])CCC[N+]([2H])([2H])CCCC[N+]([2H])([2H])CCC[N+]([2H])([2H])[2H]

IUPAC InChI

InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4/i/hD10

IUPAC InChI key

PFNFFQXMRSDOHW-NLAGYVBISA-R
SPW

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-02-13

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned