Chemical Components in the PDB

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CRD : Summary

Code

CRD

One-letter code

X

Molecule name

(2E)-BUT-2-ENAL

Synonyms

CROTONALDEHYDE

Systematic names

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

Formula

C4 H6 O

Formal charge

0

Molecular weight

70.09 Da

SMILES

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

IUPAC InChI

InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+

IUPAC InChI key

MLUCVPSAIODCQM-NSCUHMNNSA-N
CRD

wwPDB Information

Atom count

11 (5 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-03-19

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned