Chemical Components in the PDB

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IVA : Summary

Code

IVA

One-letter code

X

Molecule name

ISOVALERIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methylbutanoic acid
OpenEye OEToolkits 1.7.0 3-methylbutanoic acid

Formula

C5 H10 O2

Formal charge

0

Molecular weight

102.132 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CC(C)C
SMILES CACTVS 3.370 CC(C)CC(O)=O
SMILES OpenEye OEToolkits 1.7.0 CC(C)CC(=O)O
Canonical SMILES CACTVS 3.370 CC(C)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)CC(=O)O

IUPAC InChI

InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)

IUPAC InChI key

GWYFCOCPABKNJV-UHFFFAOYSA-N

Is part of

HH0 , IVV
IVA

wwPDB Information

Atom count

17 (7 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

2023-11-03

Status

Released

Obsoleted

Not Assigned