Chemical Components in the PDB

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TP0 : Summary

Code

TP0

One-letter code

X

Molecule name

Amitriptyline

Synonyms

3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine

Formula

C20 H23 N

Formal charge

0

Molecular weight

277.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3cc2c(/C(c1c(cccc1)CC2)=C/CCN(C)C)cc3
SMILES CACTVS 3.370 CN(C)CCC=C1c2ccccc2CCc3ccccc13
SMILES OpenEye OEToolkits 1.7.0 CN(C)CCC=C1c2ccccc2CCc3c1cccc3
Canonical SMILES CACTVS 3.370 CN(C)CCC=C1c2ccccc2CCc3ccccc13
Canonical SMILES OpenEye OEToolkits 1.7.0 CN(C)CCC=C1c2ccccc2CCc3c1cccc3

IUPAC InChI

InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3

IUPAC InChI key

KRMDCWKBEZIMAB-UHFFFAOYSA-N
TP0

wwPDB Information

Atom count

44 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-09

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned