Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

CW2 : Summary

Code

CW2

One-letter code

X

Molecule name

N,N'-(octane-1,8-diyl)bis(2,2-dichloroacetamide)

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N'-(octane-1,8-diyl)bis(2,2-dichloroacetamide)
OpenEye OEToolkits 2.0.6 ~{N}-[8-[2,2-bis(chloranyl)ethanoylamino]octyl]-2,2-bis(chloranyl)ethanamide

Formula

C12 H20 Cl4 N2 O2

Formal charge

0

Molecular weight

366.111 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(Cl)(C(=O)NCCCCCCCCNC(=O)C(Cl)Cl)Cl
SMILES CACTVS 3.385 ClC(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl
SMILES OpenEye OEToolkits 2.0.6 C(CCCCNC(=O)C(Cl)Cl)CCCNC(=O)C(Cl)Cl
Canonical SMILES CACTVS 3.385 ClC(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 C(CCCCNC(=O)C(Cl)Cl)CCCNC(=O)C(Cl)Cl

IUPAC InChI

InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20)

IUPAC InChI key

FAOMZVDZARKPFJ-UHFFFAOYSA-N
CW2

wwPDB Information

Atom count

40 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-14

Last modified at

2018-01-05

Status

Released

Obsoleted

Not Assigned