Chemical Components in the PDB

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CLX : Summary

Code

CLX

One-letter code

X

Molecule name

TRI-CHLORO-ACETALDEHYDE

Systematic names

ProgramVersionName
ACDLabs 10.04 trichloroacetaldehyde
OpenEye OEToolkits 1.5.0 2,2,2-trichloroethanal

Formula

C2 H Cl3 O

Formal charge

0

Molecular weight

147.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 ClC(Cl)(Cl)C=O
SMILES CACTVS 3.341 ClC(Cl)(Cl)C=O
SMILES OpenEye OEToolkits 1.5.0 C(=O)C(Cl)(Cl)Cl
Canonical SMILES CACTVS 3.341 ClC(Cl)(Cl)C=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(=O)C(Cl)(Cl)Cl

IUPAC InChI

InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H

IUPAC InChI key

HFFLGKNGCAIQMO-UHFFFAOYSA-N
CLX

wwPDB Information

Atom count

7 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



CLX : Atoms of Molecule

Total Number of Atoms: 7
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 0.0 1.375 0.775
2 C1 C C1 N N N 0 0.0 0.115 -0.052
3 CL1 CL CL1 N N N 0 -1.472 0.079 -1.092
4 CL2 CL CL2 N N N 0 0.0 -1.32 1.038
5 CL3 CL CL3 N N N 0 1.472 0.079 -1.092
6 H H H N N N 0 0.0 2.339 0.289
7 O O O N N N 0 0.0 1.305 1.98



CLX : Chemical Bonds

Total Number of Bonds: 6
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C C C sing 1.51 N N
2 C1 CL1 C CL sing 1.8 N N
3 C1 CL2 C CL sing 1.8 N N
4 C1 CL3 C CL sing 1.8 N N
5 C O C O doub 1.21 N N
6 C H C H sing 1.08 N N



CLX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
CLX 4yas Open in New Window Bound ligand 1 1