Chemical Components in the PDB

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BEO : Summary

Code

BEO

One-letter code

X

Molecule name

BUTENOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-but-2-enoic acid
OpenEye OEToolkits 1.5.0 but-2-enoic acid

Formula

C4 H6 O2

Formal charge

0

Molecular weight

86.089 Da

SMILES

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

IUPAC InChI

InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+

IUPAC InChI key

LDHQCZJRKDOVOX-NSCUHMNNSA-N
BEO

wwPDB Information

Atom count

12 (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

2011-06-04

Status

Released

Obsoleted

Not Assigned