Chemical Components in the PDB

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TPM : Summary

Code

TPM

One-letter code

X

Molecule name

2-(4-AMINOBENZYLAMINO)-3,4,5,6-TETRAHYDROPYRIDINIUM

Systematic names

ProgramVersionName
ACDLabs 10.04 6-[(4-aminobenzyl)amino]-2,3,4,5-tetrahydropyridinium
OpenEye OEToolkits 1.5.0 N-[(4-aminophenyl)methyl]-3,4,5,6-tetrahydropyridin-1-ium-2-amine

Formula

C12 H18 N3

Formal charge

1

Molecular weight

204.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 c1(ccc(N)cc1)CNC2=[NH+]CCCC2
SMILES CACTVS 3.341 Nc1ccc(CNC2=[NH+]CCCC2)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CNC2=[NH+]CCCC2)N
Canonical SMILES CACTVS 3.341 Nc1ccc(CNC2=[NH+]CCCC2)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CNC2=[NH+]CCCC2)N

IUPAC InChI

InChI=1S/C12H17N3/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h4-7H,1-3,8-9,13H2,(H,14,15)/p+1

IUPAC InChI key

FWTCHDHYLQERRE-UHFFFAOYSA-O
TPM

wwPDB Information

Atom count

33 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-06-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned