Chemical Components in the PDB

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D3M : Summary

Code

D3M

One-letter code

X

Molecule name

3,6-dichloro-2-methoxybenzoic acid

Synonyms

Dicamba

Systematic names

ProgramVersionName
ACDLabs 10.04 3,6-dichloro-2-methoxybenzoic acid
OpenEye OEToolkits 1.5.0 3,6-dichloro-2-methoxy-benzoic acid

Formula

C8 H6 Cl2 O3

Formal charge

0

Molecular weight

221.037 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(Cl)c(c1OC)C(=O)O
SMILES CACTVS 3.341 COc1c(Cl)ccc(Cl)c1C(O)=O
SMILES OpenEye OEToolkits 1.5.0 COc1c(ccc(c1C(=O)O)Cl)Cl
Canonical SMILES CACTVS 3.341 COc1c(Cl)ccc(Cl)c1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1c(ccc(c1C(=O)O)Cl)Cl

IUPAC InChI

InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)

IUPAC InChI key

IWEDIXLBFLAXBO-UHFFFAOYSA-N
D3M

wwPDB Information

Atom count

19 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned