Chemical Components in the PDB

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PSP : Summary

Code

PSP

One-letter code

X

Molecule name

1,3-PROPYLENE-BIS-N,N'-SYN-4-PYRIDINIUMALDOXIME

Systematic names

ProgramVersionName
ACDLabs 10.04 1,1'-propane-1,3-diylbis{4-[(E)-(hydroxyimino)methyl]pyridinium}
OpenEye OEToolkits 1.5.0 (NE)-N-[[1-[3-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine

Formula

C15 H18 N4 O2

Formal charge

2

Molecular weight

286.329 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O\N=C\c1cc[n+](cc1)CCC[n+]2ccc(\C=N\O)cc2
SMILES CACTVS 3.341 ON=Cc1cc[n+](CCC[n+]2ccc(cc2)C=NO)cc1
SMILES OpenEye OEToolkits 1.5.0 c1c[n+](ccc1C=NO)CCC[n+]2ccc(cc2)C=NO
Canonical SMILES CACTVS 3.341 O\N=C\c1cc[n+](CCC[n+]2ccc(cc2)\C=N\O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c[n+](ccc1\C=N\O)CCC[n+]2ccc(cc2)C=NO

IUPAC InChI

InChI=1S/C15H16N4O2/c20-16-12-14-2-8-18(9-3-14)6-1-7-19-10-4-15(5-11-19)13-17-21/h2-5,8-13H,1,6-7H2/p+2

IUPAC InChI key

LJYGXPCCGGSATE-UHFFFAOYSA-P
PSP

wwPDB Information

Atom count

39 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-07-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned