Chemical Components in the PDB

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MXD : Summary

Code

MXD

One-letter code

X

Molecule name

6-PIPERIDIN-1-YLPYRIMIDINE-2,4-DIAMINE 3-OXIDE

Synonyms

MINOXIDIL

Systematic names

ProgramVersionName
ACDLabs 10.04 6-piperidin-1-ylpyrimidine-2,4-diamine 3-oxide
OpenEye OEToolkits 1.5.0 3-oxido-6-piperidin-1-yl-pyrimidin-3-ium-2,4-diamine

Formula

C9 H15 N5 O

Formal charge

0

Molecular weight

209.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][n+]1c(nc(cc1N)N2CCCCC2)N
SMILES CACTVS 3.341 Nc1cc(nc(N)[n+]1[O-])N2CCCCC2
SMILES OpenEye OEToolkits 1.5.0 c1c([n+](c(nc1N2CCCCC2)N)[O-])N
Canonical SMILES CACTVS 3.341 Nc1cc(nc(N)[n+]1[O-])N2CCCCC2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c([n+](c(nc1N2CCCCC2)N)[O-])N

IUPAC InChI

InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)

IUPAC InChI key

ZFMITUMMTDLWHR-UHFFFAOYSA-N
MXD

wwPDB Information

Atom count

30 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-11

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned