Chemical Components in the PDB

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MQ3 : Summary

Code

MQ3

One-letter code

X

Molecule name

(2R)-2-cyclohexyl-N-(4-methylpyridin-3-yl)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-cyclohexyl-N-(4-methylpyridin-3-yl)propanamide
OpenEye OEToolkits 2.0.7 (2~{R})-2-cyclohexyl-~{N}-(4-methylpyridin-3-yl)propanamide

Formula

C15 H22 N2 O

Formal charge

0

Molecular weight

246.348 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cnccc1C)C(C)C1CCCCC1
SMILES CACTVS 3.385 C[CH](C1CCCCC1)C(=O)Nc2cnccc2C
SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)C(C)C2CCCCC2
Canonical SMILES CACTVS 3.385 C[C@H](C1CCCCC1)C(=O)Nc2cnccc2C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)[C@H](C)C2CCCCC2

IUPAC InChI

InChI=1S/C15H22N2O/c1-11-8-9-16-10-14(11)17-15(18)12(2)13-6-4-3-5-7-13/h8-10,12-13H,3-7H2,1-2H3,(H,17,18)/t12-/m1/s1

IUPAC InChI key

KMBBZQXTAKMYIS-GFCCVEGCSA-N
MQ3

wwPDB Information

Atom count

40 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-16

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned