Chemical Components in the PDB

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O5X : Summary

Code

O5X

One-letter code

X

Molecule name

6-[4-(dimethylamino)but-1-yn-1-yl]-4-methylpyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[4-(dimethylamino)but-1-yn-1-yl]-4-methylpyridin-2-amine
OpenEye OEToolkits 2.0.7 6-[4-(dimethylamino)but-1-ynyl]-4-methyl-pyridin-2-amine

Formula

C12 H17 N3

Formal charge

0

Molecular weight

203.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cc(C#CCCN(C)C)nc(N)c1
SMILES CACTVS 3.385 CN(C)CCC#Cc1cc(C)cc(N)n1
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(c1)N)C#CCCN(C)C
Canonical SMILES CACTVS 3.385 CN(C)CCC#Cc1cc(C)cc(N)n1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(c1)N)C#CCCN(C)C

IUPAC InChI

InChI=1S/C12H17N3/c1-10-8-11(14-12(13)9-10)6-4-5-7-15(2)3/h8-9H,5,7H2,1-3H3,(H2,13,14)

IUPAC InChI key

SWAXYJVGMJZMLB-UHFFFAOYSA-N
O5X

wwPDB Information

Atom count

32 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-25

Last modified at

2022-07-08

Status

Released

Obsoleted

Not Assigned