Chemical Components in the PDB

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5KL : Summary

Code

5KL

One-letter code

X

Molecule name

(2E)-3-(dimethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-3-(dimethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one
OpenEye OEToolkits 1.9.2 (E)-3-(dimethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one

Formula

C11 H13 N O2

Formal charge

0

Molecular weight

191.226 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(\C=C\C(=O)c1c(cccc1)O)C
SMILES CACTVS 3.385 CN(C)C=CC(=O)c1ccccc1O
SMILES OpenEye OEToolkits 1.9.2 CN(C)C=CC(=O)c1ccccc1O
Canonical SMILES CACTVS 3.385 CN(C)\C=C\C(=O)c1ccccc1O
Canonical SMILES OpenEye OEToolkits 1.9.2 CN(C)/C=C/C(=O)c1ccccc1O

IUPAC InChI

InChI=1S/C11H13NO2/c1-12(2)8-7-11(14)9-5-3-4-6-10(9)13/h3-8,13H,1-2H3/b8-7+

IUPAC InChI key

SVBCOAAIOJDZNC-BQYQJAHWSA-N
5KL

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-12

Last modified at

2016-10-07

Status

Released

Obsoleted

Not Assigned