Chemical Components in the PDB

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21B : Summary

Code

21B

One-letter code

X

Molecule name

Nortriptyline

Synonyms

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

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-amine
OpenEye OEToolkits 1.7.6 3-(5,6-dihydrodibenzo[1,2-a:1',2'-e][7]annulen-11-ylidene)-N-methyl-propan-1-amine

Formula

C19 H21 N

Formal charge

0

Molecular weight

263.377 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3cc2c(/C(c1c(cccc1)CC2)=C/CCNC)cc3
SMILES CACTVS 3.385 CNCCC=C1c2ccccc2CCc3ccccc13
SMILES OpenEye OEToolkits 1.7.6 CNCCC=C1c2ccccc2CCc3c1cccc3
Canonical SMILES CACTVS 3.385 CNCCC=C1c2ccccc2CCc3ccccc13
Canonical SMILES OpenEye OEToolkits 1.7.6 CNCCC=C1c2ccccc2CCc3c1cccc3

IUPAC InChI

InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3

IUPAC InChI key

PHVGLTMQBUFIQQ-UHFFFAOYSA-N
21B

wwPDB Information

Atom count

41 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-14

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned