Chemical Components in the PDB

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1HR : Summary

Code

1HR

One-letter code

X

Molecule name

(1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropanecarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropanecarboxylic acid
OpenEye OEToolkits 1.7.6 (1S,2S)-2-(3,4-dichlorophenyl)carbonylcyclopropane-1-carboxylic acid

Formula

C11 H8 Cl2 O3

Formal charge

0

Molecular weight

259.085 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C2CC2C(=O)c1ccc(Cl)c(Cl)c1
SMILES CACTVS 3.370 OC(=O)[CH]1C[CH]1C(=O)c2ccc(Cl)c(Cl)c2
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1C(=O)C2CC2C(=O)O)Cl)Cl
Canonical SMILES CACTVS 3.370 OC(=O)[C@H]1C[C@@H]1C(=O)c2ccc(Cl)c(Cl)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1C(=O)[C@H]2C[C@@H]2C(=O)O)Cl)Cl

IUPAC InChI

InChI=1S/C11H8Cl2O3/c12-8-2-1-5(3-9(8)13)10(14)6-4-7(6)11(15)16/h1-3,6-7H,4H2,(H,15,16)/t6-,7-/m0/s1

IUPAC InChI key

ZBRKMOHDGFGXLN-BQBZGAKWSA-N
1HR

wwPDB Information

Atom count

24 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-07

Last modified at

2013-04-05

Status

Released

Obsoleted

Not Assigned