Chemical Components in the PDB

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RKE : Summary

Code

RKE

One-letter code

X

Molecule name

(R)-ketamine

Synonyms

(2R)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone
OpenEye OEToolkits 1.7.2 (2R)-2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one

Formula

C13 H16 Cl N O

Formal charge

0

Molecular weight

237.725 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1c(cccc1)C2(NC)C(=O)CCCC2
SMILES CACTVS 3.370 CN[C]1(CCCCC1=O)c2ccccc2Cl
SMILES OpenEye OEToolkits 1.7.2 CNC1(CCCCC1=O)c2ccccc2Cl
Canonical SMILES CACTVS 3.370 CN[C@]1(CCCCC1=O)c2ccccc2Cl
Canonical SMILES OpenEye OEToolkits 1.7.2 CN[C@]1(CCCCC1=O)c2ccccc2Cl

IUPAC InChI

InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m1/s1

IUPAC InChI key

YQEZLKZALYSWHR-CYBMUJFWSA-N
RKE

wwPDB Information

Atom count

32 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-02

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned