Chemical Components in the PDB

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3M2 : Summary

Code

3M2

One-letter code

X

Molecule name

(5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-methyl-1,5-dihydro-4H-imidazol-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-methyl-1,5-dihydro-4H-imidazol-4-one
OpenEye OEToolkits 1.7.0 (5Z)-2-azanyl-5-[(3,5-dibromo-4-hydroxy-phenyl)methylidene]-1-methyl-imidazol-4-one

Formula

C11 H9 Br2 N3 O2

Formal charge

0

Molecular weight

375.016 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C\2N=C(N)N(C/2=C/c1cc(Br)c(O)c(Br)c1)C
SMILES CACTVS 3.370 CN1C(=NC(=O)C1=Cc2cc(Br)c(O)c(Br)c2)N
SMILES OpenEye OEToolkits 1.7.0 CN1C(=Cc2cc(c(c(c2)Br)O)Br)C(=O)N=C1N
Canonical SMILES CACTVS 3.370 CN1C(=NC(=O)/C1=C/c2cc(Br)c(O)c(Br)c2)N
Canonical SMILES OpenEye OEToolkits 1.7.0 CN1/C(=C\c2cc(c(c(c2)Br)O)Br)/C(=O)N=C1N

IUPAC InChI

InChI=1S/C11H9Br2N3O2/c1-16-8(10(18)15-11(16)14)4-5-2-6(12)9(17)7(13)3-5/h2-4,17H,1H3,(H2,14,15,18)/b8-4-

IUPAC InChI key

XBSUMZSVMPLGBU-YWEYNIOJSA-N
3M2

wwPDB Information

Atom count

27 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-07

Last modified at

2011-08-19

Status

Released

Obsoleted

Not Assigned