Chemical Components in the PDB

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TC7 : Summary

Code

TC7

One-letter code

X

Molecule name

2,4,5-trichlorophenol

Systematic names

ProgramVersionName
ACDLabs 10.04 2,4,5-trichlorophenol
OpenEye OEToolkits 1.5.0 2,4,5-trichlorophenol

Formula

C6 H3 Cl3 O

Formal charge

0

Molecular weight

197.446 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc(O)c(Cl)cc1Cl
SMILES CACTVS 3.341 Oc1cc(Cl)c(Cl)cc1Cl
SMILES OpenEye OEToolkits 1.5.0 c1c(c(cc(c1Cl)Cl)Cl)O
Canonical SMILES CACTVS 3.341 Oc1cc(Cl)c(Cl)cc1Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(c(cc(c1Cl)Cl)Cl)O

IUPAC InChI

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

IUPAC InChI key

LHJGJYXLEPZJPM-UHFFFAOYSA-N
TC7

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

2007-09-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



TC7 : 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 15.043 26.655 28.846
2 C2 C C2 N Y N 0 13.921 27.451 28.94
3 C3 C C3 N Y N 0 13.887 28.626 28.213
4 C4 C C4 N Y N 0 14.989 28.98 27.416
5 C5 C C5 N Y N 0 16.125 28.21 27.338
6 C6 C C6 N Y N 0 16.113 27.034 28.073
7 CL1 CL CL1 N N N 0 15.09 30.466 26.471
8 CL3 CL CL3 N N N 0 17.578 26.04 27.933
9 CL5 CL CL5 N N N 0 15.109 25.16 29.797
10 H1 H H1 N N N 0 12.575 29.563 29.21
11 H2 H H2 N N N 0 13.089 27.163 29.566
12 H5 H H5 N N N 0 16.976 28.503 26.74
13 O1 O O1 N N N 0 12.77 29.385 28.297



TC7 : 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 C4 C5 C C sing 1.37 N Y
2 C4 C3 C C doub 1.41 N Y
3 C4 CL1 C CL sing 1.76 N N
4 C5 C6 C C doub 1.39 N Y
5 C6 C1 C C sing 1.37 N Y
6 C6 CL3 C CL sing 1.78 N N
7 C1 C2 C C doub 1.38 N Y
8 C1 CL5 C CL sing 1.77 N N
9 C2 C3 C C sing 1.38 N Y
10 C3 O1 C O sing 1.35 N N
11 C5 H5 C H sing 1.08 N N
12 C2 H2 C H sing 1.08 N N
13 O1 H1 O H sing 0.95 N N



TC7 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
TC7 2vce Open in New Window Bound ligand 1 1
TC7 5m8x Open in New Window Bound ligand 2 1