Chemical Components in the PDB

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TRR : Summary

Code

TRR

One-letter code

X

Molecule name

2,4-DIAMINO-5-(3,4,5-TRIMETHOXY-BENZYL)-PYRIMIDIN-1-IUM

Systematic names

ProgramVersionName
ACDLabs 10.04 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium
OpenEye OEToolkits 1.5.0 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine

Formula

C14 H19 N4 O3

Formal charge

1

Molecular weight

291.326 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c1cc(cc(OC)c1OC)Cc2c(nc(N)[nH+]c2)N)C
SMILES CACTVS 3.341 COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC
SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1OC)OC)Cc2c[nH+]c(nc2N)N
Canonical SMILES CACTVS 3.341 COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1OC)OC)Cc2c[nH+]c(nc2N)N

IUPAC InChI

InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1

IUPAC InChI key

IEDVJHCEMCRBQM-UHFFFAOYSA-O
TRR

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-05-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned