Chemical Components in the PDB

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P12 : Summary

Code

P12

One-letter code

X

Molecule name

4-[AMINO(IMINO)METHYL]-1-[2-(3-AMMONIOPROPOXY)-5-METHOXYBENZYL]PIPERAZIN-1-IUM

Synonyms

RBT205 INHIBITOR

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[2-(3-ammoniopropoxy)-5-methoxybenzyl]-4-carbamimidoylpiperazin-1-ium
OpenEye OEToolkits 1.5.0 3-[2-[(4-carbamimidoylpiperazin-1-ium-1-yl)methyl]-4-methoxy-phenoxy]propylazanium

Formula

C16 H29 N5 O2

Formal charge

2

Molecular weight

323.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [N@H]=C(N)N2CC[NH+](Cc1cc(OC)ccc1OCCC[NH3+])CC2
SMILES CACTVS 3.341 COc1ccc(OCCC[NH3+])c(C[NH+]2CCN(CC2)C(N)=N)c1
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(N)N1CC[NH+](CC1)Cc2cc(ccc2OCCC[NH3+])OC
Canonical SMILES CACTVS 3.341 COc1ccc(OCCC[NH3+])c(C[NH+]2CCN(CC2)C(N)=N)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\N)/N1CC[NH+](CC1)Cc2cc(ccc2OCCC[NH3+])OC

IUPAC InChI

InChI=1S/C16H27N5O2/c1-22-14-3-4-15(23-10-2-5-17)13(11-14)12-20-6-8-21(9-7-20)16(18)19/h3-4,11H,2,5-10,12,17H2,1H3,(H3,18,19)/p+2

IUPAC InChI key

XWWAFELYNPUCDX-UHFFFAOYSA-P
P12

wwPDB Information

Atom count

52 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned