Chemical Components in the PDB

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NK : Summary

Code

NK

One-letter code

X

Molecule name

SALICYLALDEHYDE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-hydroxybenzaldehyde
OpenEye OEToolkits 1.5.0 2-hydroxybenzaldehyde

Formula

C7 H6 O2

Formal charge

0

Molecular weight

122.121 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=Cc1ccccc1O
SMILES CACTVS 3.341 Oc1ccccc1C=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C=O)O
Canonical SMILES CACTVS 3.341 Oc1ccccc1C=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C=O)O

IUPAC InChI

InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H

IUPAC InChI key

SMQUZDBALVYZAC-UHFFFAOYSA-N
NK

wwPDB Information

Atom count

15 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned