Chemical Components in the PDB

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KE0 : Summary

Code

KE0

One-letter code

X

Molecule name

3-[3,5-bis(chloranyl)phenyl]propan-1-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[3,5-bis(chloranyl)phenyl]propan-1-amine

Formula

C9 H11 Cl2 N

Formal charge

0

Molecular weight

204.096 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCCc1cc(Cl)cc(Cl)c1
SMILES OpenEye OEToolkits 2.0.7 c1c(cc(cc1Cl)Cl)CCCN
Canonical SMILES CACTVS 3.385 NCCCc1cc(Cl)cc(Cl)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cc(cc1Cl)Cl)CCCN

IUPAC InChI

InChI=1S/C9H11Cl2N/c10-8-4-7(2-1-3-12)5-9(11)6-8/h4-6H,1-3,12H2

IUPAC InChI key

AQZQHHAQSFFDCW-UHFFFAOYSA-N
KE0

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-24

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned