Chemical Components in the PDB

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K44 : Summary

Code

K44

One-letter code

X

Molecule name

5,6,7,8-TETRABROMO-1-METHYL-2,3-DIHYDRO-1H-IMIDAZO[1,2-A]BENZIMIDAZOLE

Synonyms

N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 5,6,7,8-tetrabromo-1-methyl-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole
OpenEye OEToolkits 1.5.0 (3R)-5,6,7,8-tetrabromo-3-methyl-1,2-dihydroimidazo[1,2-a]benzimidazole

Formula

C10 H7 Br4 N3

Formal charge

0

Molecular weight

488.799 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1c2nc3n(c2c(Br)c(Br)c1Br)CCN3C
SMILES CACTVS 3.341 CN1CCn2c1nc3c(Br)c(Br)c(Br)c(Br)c23
SMILES OpenEye OEToolkits 1.5.0 CN1CCn2c1nc3c2c(c(c(c3Br)Br)Br)Br
Canonical SMILES CACTVS 3.341 CN1CCn2c1nc3c(Br)c(Br)c(Br)c(Br)c23
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@@]1CCn2c1nc3c2c(c(c(c3Br)Br)Br)Br

IUPAC InChI

InChI=1S/C10H7Br4N3/c1-16-2-3-17-9-7(14)5(12)4(11)6(13)8(9)15-10(16)17/h2-3H2,1H3

IUPAC InChI key

QHCZROILDUNGRT-UHFFFAOYSA-N
K44

wwPDB Information

Atom count

24 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-05-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned