Chemical Components in the PDB

pdbe.org/chem
spacer

6WT : Summary

Code

6WT

One-letter code

X

Molecule name

1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)ethyl]benzene

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)ethyl]benzene

Formula

C14 H9 Cl5

Formal charge

0

Molecular weight

354.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
SMILES OpenEye OEToolkits 2.0.5 c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)(Cl)Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
Canonical SMILES OpenEye OEToolkits 2.0.5 c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)(Cl)Cl)Cl

IUPAC InChI

InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H

IUPAC InChI key

YVGGHNCTFXOJCH-UHFFFAOYSA-N
6WT

wwPDB Information

Atom count

28 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-11

Last modified at

2017-02-10

Status

Released

Obsoleted

Not Assigned



6WT : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N Y N 0 1.295 0.807 0.608
2 C02 C C2 N Y N 0 2.419 1.559 0.895
3 C03 C C3 N Y N 0 3.49 1.563 0.02
4 CL1 CL CL1 N N N 0 4.902 2.506 0.381
5 C04 C C4 N Y N 0 3.436 0.815 -1.142
6 C05 C C5 N Y N 0 2.312 0.064 -1.429
7 C06 C C6 N Y N 0 1.241 0.06 -0.554
8 C07 C C7 N N N 0 0.016 -0.759 -0.867
9 C08 C C8 N N N 0 0.0010 -2.011 0.012
10 CL5 CL CL2 N N N 0 0.173 -1.533 1.742
11 CL3 CL CL3 N N N 0 -1.557 -2.889 -0.217
12 CL4 CL CL4 N N N 0 1.371 -3.088 -0.452
13 C09 C C9 N Y N 0 -1.219 0.06 -0.594
14 C10 C C10 N Y N 0 -1.534 1.129 -1.413
15 C11 C C11 N Y N 0 -2.67 1.877 -1.166
16 C12 C C12 N Y N 0 -3.491 1.557 -0.1
17 CL2 CL CL5 N N N 0 -4.918 2.496 0.209
18 C13 C C13 N Y N 0 -3.176 0.488 0.719
19 C14 C C14 N Y N 0 -2.04 -0.26 0.471
20 H1 H H1 N N N 0 0.46 0.8 1.293
21 H2 H H2 N N N 0 2.46 2.143 1.803
22 H3 H H3 N N N 0 4.272 0.818 -1.826
23 H4 H H4 N N N 0 2.269 -0.52 -2.336
24 H5 H H5 N N N 0 0.033 -1.052 -1.916
25 H6 H H6 N N N 0 -0.892 1.379 -2.244
26 H7 H H7 N N N 0 -2.915 2.712 -1.806
27 H8 H H8 N N N 0 -3.816 0.237 1.551
28 H9 H H9 N N N 0 -1.796 -1.098 1.108



6WT : Chemical Bonds

Total Number of Bonds: 29
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL4 C08 CL C sing 1.8 N N
2 CL2 C12 CL C sing 1.74 N N
3 CL3 C08 CL C sing 1.8 N N
4 C11 C12 C C doub 1.38 N Y
5 C11 C10 C C sing 1.38 N Y
6 C12 C13 C C sing 1.38 N Y
7 C10 C09 C C doub 1.38 N Y
8 C08 CL5 C CL sing 1.8 N N
9 C08 C07 C C sing 1.53 N N
10 C13 C14 C C doub 1.38 N Y
11 C09 C14 C C sing 1.38 N Y
12 C09 C07 C C sing 1.51 N N
13 C07 C06 C C sing 1.51 N N
14 C01 C06 C C doub 1.38 N Y
15 C01 C02 C C sing 1.38 N Y
16 C06 C05 C C sing 1.38 N Y
17 C02 C03 C C doub 1.38 N Y
18 C05 C04 C C doub 1.38 N Y
19 C03 C04 C C sing 1.38 N Y
20 C03 CL1 C CL sing 1.74 N N
21 C01 H1 C H sing 1.08 N N
22 C02 H2 C H sing 1.08 N N
23 C04 H3 C H sing 1.08 N N
24 C05 H4 C H sing 1.08 N N
25 C07 H5 C H sing 1.09 N N
26 C10 H6 C H sing 1.08 N N
27 C11 H7 C H sing 1.08 N N
28 C13 H8 C H sing 1.08 N N
29 C14 H9 C H sing 1.08 N N



6WT : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
6WT 5kra Open in New Window Bound ligand 2 1