Chemical Components in the PDB

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THA : Summary

Code

THA

One-letter code

X

Molecule name

TACRINE

Systematic names

ProgramVersionName
ACDLabs 10.04 1,2,3,4-tetrahydroacridin-9-amine
OpenEye OEToolkits 1.5.0 1,2,3,4-tetrahydroacridin-9-amine

Formula

C13 H14 N2

Formal charge

0

Molecular weight

198.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c3c(c(c2c1cccc2)N)CCCC3
SMILES CACTVS 3.341 Nc1c2CCCCc2nc3ccccc13
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c3c(n2)CCCC3)N
Canonical SMILES CACTVS 3.341 Nc1c2CCCCc2nc3ccccc13
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c3c(n2)CCCC3)N

IUPAC InChI

InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)

IUPAC InChI key

YLJREFDVOIBQDA-UHFFFAOYSA-N
THA

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned