Chemical Components in the PDB

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1KA : Summary

Code

1KA

One-letter code

X

Molecule name

(2-hydroxyethoxy)acetaldehyde

Systematic names

ProgramVersionName
ACDLabs 12.01 (2-hydroxyethoxy)acetaldehyde
OpenEye OEToolkits 1.7.6 2-(2-hydroxyethyloxy)ethanal

Formula

C4 H8 O3

Formal charge

0

Molecular weight

104.105 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CCOCCO
SMILES CACTVS 3.370 OCCOCC=O
SMILES OpenEye OEToolkits 1.7.6 C(COCC=O)O
Canonical SMILES CACTVS 3.370 OCCOCC=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C(COCC=O)O

IUPAC InChI

InChI=1S/C4H8O3/c5-1-3-7-4-2-6/h1,6H,2-4H2

IUPAC InChI key

DSGGHBUAHUMMHN-UHFFFAOYSA-N
1KA

wwPDB Information

Atom count

15 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-25

Last modified at

2013-02-15

Status

Released

Obsoleted

Not Assigned