Chemical Components in the PDB

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1KE : Summary

Code

1KE

One-letter code

X

Molecule name

1-(3-chloranyl-5-iodanyl-pyridin-2-yl)piperazine

Synonyms

BDM88832

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-(3-chloranyl-5-iodanyl-pyridin-2-yl)piperazine

Formula

C9 H11 Cl I N3

Formal charge

0

Molecular weight

323.561 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1cc(I)cnc1N2CCNCC2
SMILES OpenEye OEToolkits 2.0.7 c1c(cnc(c1Cl)N2CCNCC2)I
Canonical SMILES CACTVS 3.385 Clc1cc(I)cnc1N2CCNCC2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cnc(c1Cl)N2CCNCC2)I

IUPAC InChI

InChI=1S/C9H11ClIN3/c10-8-5-7(11)6-13-9(8)14-3-1-12-2-4-14/h5-6,12H,1-4H2

IUPAC InChI key

KNESUARQWHBJBR-UHFFFAOYSA-N
1KE

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-13

Last modified at

2021-12-24

Status

Released

Obsoleted

Not Assigned