Chemical Components in the PDB

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PIV : Summary

Code

PIV

One-letter code

X

Molecule name

PIVALIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2,2-dimethylpropanoic acid
OpenEye OEToolkits 1.5.0 2,2-dimethylpropanoic acid

Formula

C5 H10 O2

Formal charge

0

Molecular weight

102.132 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(C)(C)C
SMILES CACTVS 3.341 CC(C)(C)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)C(=O)O
Canonical SMILES CACTVS 3.341 CC(C)(C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)C(=O)O

IUPAC InChI

InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)

IUPAC InChI key

IUGYQRQAERSCNH-UHFFFAOYSA-N
PIV

wwPDB Information

Atom count

17 (7 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

HETAIN

Is modified

Yes

Standard parent

UNK

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned