Chemical Components in the PDB

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R35 : Summary

Code

R35

One-letter code

X

Molecule name

(2R)-2-tert-butylbutanedioic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-tert-butylbutanedioic acid
OpenEye OEToolkits 1.7.0 (2R)-2-tert-butylbutanedioic acid

Formula

C8 H14 O4

Formal charge

0

Molecular weight

174.194 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(CC(=O)O)C(C)(C)C
SMILES CACTVS 3.370 CC(C)(C)[CH](CC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 CC(C)(C)C(CC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.370 CC(C)(C)[C@@H](CC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)(C)[C@@H](CC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C8H14O4/c1-8(2,3)5(7(11)12)4-6(9)10/h5H,4H2,1-3H3,(H,9,10)(H,11,12)/t5-/m0/s1

IUPAC InChI key

YWCIQVCLMJYZBD-YFKPBYRVSA-N
R35

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-03

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned