Chemical Components in the PDB

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T6C : Summary

Code

T6C

One-letter code

X

Molecule name

2,4,6-trichlorophenol

Systematic names

ProgramVersionName
ACDLabs 12.01 2,4,6-trichlorophenol
OpenEye OEToolkits 1.7.6 2,4,6-tris(chloranyl)phenol

Formula

C6 H3 Cl3 O

Formal charge

0

Molecular weight

197.446 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(Cl)cc(Cl)c1O
SMILES CACTVS 3.370 Oc1c(Cl)cc(Cl)cc1Cl
SMILES OpenEye OEToolkits 1.7.6 c1c(cc(c(c1Cl)O)Cl)Cl
Canonical SMILES CACTVS 3.370 Oc1c(Cl)cc(Cl)cc1Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(cc(c(c1Cl)O)Cl)Cl

IUPAC InChI

InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

IUPAC InChI key

LINPIYWFGCPVIE-UHFFFAOYSA-N
T6C

wwPDB Information

Atom count

13 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-09

Last modified at

2013-08-30

Status

Released

Obsoleted

Not Assigned



T6C : Atoms of Molecule

Total Number of Atoms: 13
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 1.161 0.0 0.0090
2 C2 C C2 N Y N 0 0.466 -1.201 0.0080
3 C3 C C3 N Y N 0 -0.917 -1.199 0.0010
4 C4 C C4 N Y N 0 -1.608 0.0 0.0
5 C5 C C5 N Y N 0 -0.917 1.199 0.0060
6 C6 C C6 N Y N 0 0.466 1.201 0.0080
7 CL2 CL CL2 N N N 0 1.332 -2.706 0.01
8 CL4 CL CL4 N N N 0 -3.344 0.0 -0.0090
9 CL6 CL CL6 N N N 0 1.332 2.706 0.0090
10 H1 H H1 N N N 0 2.915 0.0 -0.871
11 H2 H H2 N N N 0 -1.458 -2.133 -0.0050
12 H3 H H3 N N N 0 -1.458 2.133 0.0050
13 O1 O O1 N N N 0 2.52 0.0 0.011



T6C : Chemical Bonds

Total Number of Bonds: 13
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL2 C2 CL C sing 1.74 N N
2 CL4 C4 CL C sing 1.74 N N
3 C3 C2 C C doub 1.38 N Y
4 C3 C4 C C sing 1.38 N Y
5 C2 C1 C C sing 1.39 N Y
6 C4 C5 C C doub 1.38 N Y
7 C1 O1 C O sing 1.36 N N
8 C1 C6 C C doub 1.39 N Y
9 C5 C6 C C sing 1.38 N Y
10 C6 CL6 C CL sing 1.74 N N
11 O1 H1 O H sing 0.97 N N
12 C3 H2 C H sing 1.08 N N
13 C5 H3 C H sing 1.08 N N



T6C : Used in PDB Entries

Total Number of PDB Entries: 10
Ligand Code PDB Entry ID Type Total Distinct
T6C 4kmv Open in New Window Bound ligand 1 1
T6C 4kmw Open in New Window Bound ligand 2 1
T6C 4kn3 Open in New Window Bound ligand 3 1
T6C 4rpo Open in New Window Bound ligand 4 1
T6C 5ma1 Open in New Window Bound ligand 2 1
T6C 5zzg Open in New Window Bound ligand 1 1
T6C 6vd5 Open in New Window Bound ligand 2 1
T6C 6vdu Open in New Window Bound ligand 2 1
T6C 6vdx Open in New Window Bound ligand 2 1
T6C 6vdy Open in New Window Bound ligand 2 1