Chemical Components in the PDB

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LT3 : Summary

Code

LT3

One-letter code

X

Molecule name

(1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine

Formula

C12 H12 F3 N

Formal charge

0

Molecular weight

227.226 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c1cccc2c1C3CCC2C3N
SMILES CACTVS 3.341 N[CH]1[CH]2CC[CH]1c3c2cccc3C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(c(c1)C(F)(F)F)C3CCC2C3N
Canonical SMILES CACTVS 3.341 N[C@H]1[C@H]2CC[C@@H]1c3c2cccc3C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(c(c1)C(F)(F)F)[C@H]3CC[C@@H]2[C@@H]3N

IUPAC InChI

InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2/t7-,8+,11-/m0/s1

IUPAC InChI key

HHIJEPNAHYLKPE-RNSXUZJQSA-N
LT3

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned