Chemical Components in the PDB

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5OO : Summary

Code

5OO

One-letter code

X

Molecule name

(~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 (~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid

Formula

C9 H6 Cl2 O2

Formal charge

0

Molecular weight

217.049 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)C=Cc1ccc(Cl)cc1Cl
SMILES OpenEye OEToolkits 2.0.4 c1cc(c(cc1Cl)Cl)C=CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)/C=C/c1ccc(Cl)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(c(cc1Cl)Cl)/C=C/C(=O)O

IUPAC InChI

InChI=1S/C9H6Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+

IUPAC InChI key

MEBWABJHRAYGFW-DUXPYHPUSA-N
5OO

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

2015-10-30

Last modified at

2016-02-26

Status

Released

Obsoleted

Not Assigned