Chemical Components in the PDB

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TKT : Summary

Code

TKT

One-letter code

X

Molecule name

(3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-INDOLE-3-CARBOXYLATE

Synonyms

TROPISETRON

Systematic names

ProgramVersionName
ACDLabs 10.04 (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate
OpenEye OEToolkits 1.6.1 [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate

Formula

C17 H20 N2 O2

Formal charge

0

Molecular weight

284.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC2CC1N(C)C(CC1)C2)c4c3ccccc3nc4
SMILES CACTVS 3.352 CN1[CH]2CC[CH]1CC(C2)OC(=O)c3c[nH]c4ccccc34
SMILES OpenEye OEToolkits 1.6.1 CN1C2CCC1CC(C2)OC(=O)c3c[nH]c4c3cccc4
Canonical SMILES CACTVS 3.352 CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4ccccc34
Canonical SMILES OpenEye OEToolkits 1.6.1 CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4c3cccc4

IUPAC InChI

InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+

IUPAC InChI key

ZNRGQMMCGHDTEI-ITGUQSILSA-N
TKT

wwPDB Information

Atom count

41 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned