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



1KA : Atoms of Molecule

Total Number of Atoms: 15
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -2.277 0.521 0.173
2 O1 O O1 N N N 0 -3.283 0.175 -0.399
3 C2 C C2 N N N 0 -1.191 -0.483 0.461
4 O2 O O2 N N N 0 0.046 -0.015 -0.08
5 C3 C C3 N N N 0 1.148 -0.898 0.139
6 C4 C C4 N N N 0 2.413 -0.299 -0.48
7 O4 O O4 N N N 0 2.753 0.908 0.206
8 H1 H H1 N N N 0 -2.154 1.551 0.474
9 H2 H H2 N N N 0 -1.09 -0.61 1.539
10 H3 H H3 N N N 0 -1.449 -1.439 0.0050
11 H4 H H4 N N N 0 1.297 -1.034 1.21
12 H5 H H5 N N N 0 0.939 -1.862 -0.324
13 H6 H H6 N N N 0 3.233 -1.011 -0.391
14 H7 H H7 N N N 0 2.234 -0.081 -1.533
15 H8 H H8 N N N 0 3.547 1.343 -0.134



1KA : Chemical Bonds

Total Number of Bonds: 14
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O4 C4 O C sing 1.4293512 N N
2 C4 C3 C C sing 1.5304205 N N
3 C3 O2 C O sing 1.4290045 N N
4 C2 O2 C O sing 1.4289416 N N
5 C2 C1 C C sing 1.50677 N N
6 C1 O1 C O doub 1.2078643 N N
7 C1 H1 C H sing 1.0801065 N N
8 C2 H2 C H sing 1.090144 N N
9 C2 H3 C H sing 1.0901542 N N
10 C3 H4 C H sing 1.089834 N N
11 C3 H5 C H sing 1.0896541 N N
12 C4 H6 C H sing 1.0896169 N N
13 C4 H7 C H sing 1.0901257 N N
14 O4 H8 O H sing 0.96708894 N N



1KA : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
1KA 3zlu Open in New Window Bound ligand 5 1
1KA 3zlv Open in New Window Bound ligand 5 1
1KA 4i9b Open in New Window Bound ligand 2 1