Chemical Components in the PDB

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RTH : Summary

Code

RTH

One-letter code

X

Molecule name

6-[2-(3,3-dimethylbut-1-yn-1-yl)phenyl]quinolin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[2-(3,3-dimethylbut-1-yn-1-yl)phenyl]quinolin-2-amine
OpenEye OEToolkits 1.7.2 6-[2-(3,3-dimethylbut-1-ynyl)phenyl]quinolin-2-amine

Formula

C21 H20 N2

Formal charge

0

Molecular weight

300.397 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(#Cc3ccccc3c1ccc2nc(ccc2c1)N)C(C)(C)C
SMILES CACTVS 3.370 CC(C)(C)C#Cc1ccccc1c2ccc3nc(N)ccc3c2
SMILES OpenEye OEToolkits 1.7.2 CC(C)(C)C#Cc1ccccc1c2ccc3c(c2)ccc(n3)N
Canonical SMILES CACTVS 3.370 CC(C)(C)C#Cc1ccccc1c2ccc3nc(N)ccc3c2
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(C)(C)C#Cc1ccccc1c2ccc3c(c2)ccc(n3)N

IUPAC InChI

InChI=1S/C21H20N2/c1-21(2,3)13-12-15-6-4-5-7-18(15)16-8-10-19-17(14-16)9-11-20(22)23-19/h4-11,14H,1-3H3,(H2,22,23)

IUPAC InChI key

IFUYBWIZKMAADM-UHFFFAOYSA-N
RTH

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-04

Last modified at

2011-08-26

Status

Released

Obsoleted

Not Assigned