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RH1 : Summary

Code

RH1

One-letter code

X

Molecule name

2,5-DIAZIRIDIN-1-YL-3-(HYDROXYMETHYL)-6-METHYLCYCLOHEXA-2,5-DIENE-1,4-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methylcyclohexa-2,5-diene-1,4-dione
OpenEye OEToolkits 1.5.0 2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methyl-cyclohexa-2,5-diene-1,4-dione

Formula

C12 H14 N2 O3

Formal charge

0

Molecular weight

234.251 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(=C(C(=O)C(=C1N2CC2)C)N3CC3)CO
SMILES CACTVS 3.341 CC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)CO
SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)C(=C(C1=O)N2CC2)CO)N3CC3
Canonical SMILES CACTVS 3.341 CC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)C(=C(C1=O)N2CC2)CO)N3CC3

IUPAC InChI

InChI=1S/C12H14N2O3/c1-7-9(13-2-3-13)12(17)8(6-15)10(11(7)16)14-4-5-14/h15H,2-6H2,1H3

IUPAC InChI key

JKDLOGLNPDVUCX-UHFFFAOYSA-N
RH1

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-06-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned