Chemical Components in the PDB

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BUA : Summary

Code

BUA

One-letter code

X

Molecule name

butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 butanoic acid

Formula

C4 H8 O2

Formal charge

0

Molecular weight

88.105 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCC(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCC(=O)O
Canonical SMILES CACTVS 3.385 CCCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCC(=O)O

IUPAC InChI

InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)

IUPAC InChI key

FERIUCNNQQJTOY-UHFFFAOYSA-N
BUA

wwPDB Information

Atom count

14 (6 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

2021-06-23

Status

Released

Obsoleted

Not Assigned