Chemical Components in the PDB

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DUB : Summary

Code

DUB

One-letter code

X

Molecule name

2,6-dichlorophenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2,6-bis(chloranyl)phenol

Formula

C6 H4 Cl2 O

Formal charge

0

Molecular weight

163.001 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1c(Cl)cccc1Cl
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(c(c1)Cl)O)Cl
Canonical SMILES CACTVS 3.385 Oc1c(Cl)cccc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(c(c1)Cl)O)Cl

IUPAC InChI

InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H

IUPAC InChI key

HOLHYSJJBXSLMV-UHFFFAOYSA-N
DUB

wwPDB Information

Atom count

13 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-03

Last modified at

2017-07-07

Status

Released

Obsoleted

Not Assigned



DUB : 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 C02 C C1 N Y N 0 -1.201 0.245 -0.0040
2 C03 C C2 N Y N 0 -1.198 1.627 0.0080
3 C04 C C3 N Y N 0 0.0 2.317 0.015
4 C05 C C4 N Y N 0 1.198 1.627 0.0090
5 C06 C C5 N Y N 0 1.201 0.245 -0.0040
6 C08 C C6 N Y N 0 0.0 -0.451 -0.0040
7 CL1 CL CL1 N N N 0 -2.706 -0.621 -0.012
8 CL2 CL CL2 N N N 0 2.706 -0.621 -0.013
9 H1 H H1 N N N 0 -2.133 2.169 0.013
10 H2 H H2 N N N 0 0.0 3.397 0.025
11 H3 H H3 N N N 0 2.132 2.169 0.014
12 H4 H H4 N N N 0 0.0050 -2.211 0.863
13 O09 O O1 N N N 0 0.0 -1.81 -0.017



DUB : 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 C05 C04 C C doub 1.38 N Y
2 C05 C06 C C sing 1.38 N Y
3 C04 C03 C C sing 1.38 N Y
4 CL2 C06 CL C sing 1.74 N N
5 C06 C08 C C doub 1.39 N Y
6 C03 C02 C C doub 1.38 N Y
7 C08 C02 C C sing 1.39 N Y
8 C08 O09 C O sing 1.36 N N
9 C02 CL1 C CL sing 1.74 N N
10 C03 H1 C H sing 1.08 N N
11 C04 H2 C H sing 1.08 N N
12 C05 H3 C H sing 1.08 N N
13 O09 H4 O H sing 0.97 N N



DUB : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
DUB 5ma0 Open in New Window Bound ligand 2 1