Chemical Components in the PDB

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HRI : Summary

Code

HRI

One-letter code

X

Molecule name

ALPHA-CHLOROISOCAPROIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-chloro-4-methylpentanoic acid
OpenEye OEToolkits 1.5.0 2-chloro-4-methyl-pentanoic acid

Formula

C6 H11 Cl O2

Formal charge

0

Molecular weight

150.603 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 ClC(C(=O)O)CC(C)C
SMILES CACTVS 3.341 CC(C)C[CH](Cl)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(C(=O)O)Cl
Canonical SMILES CACTVS 3.341 CC(C)C[C@@H](Cl)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(C(=O)O)Cl

IUPAC InChI

InChI=1S/C6H11ClO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/t5-/m1/s1

IUPAC InChI key

CBQBIPRPIHIKPW-RXMQYKEDSA-N
HRI

wwPDB Information

Atom count

20 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned