Chemical Components in the PDB

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IXX : Summary

Code

IXX

One-letter code

X

Molecule name

3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE

Synonyms

5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine
10,11-Dehydroimipramine
Depramine

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine
OpenEye OEToolkits 1.5.0 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine

Formula

C19 H24 N2

Formal charge

0

Molecular weight

280.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 c1cc3c(cc1)CCc2c(cccc2)N3CCCN(C)C
SMILES CACTVS 3.341 CN(C)CCCN1c2ccccc2CCc3ccccc13
SMILES OpenEye OEToolkits 1.5.0 CN(C)CCCN1c2ccccc2CCc3c1cccc3
Canonical SMILES CACTVS 3.341 CN(C)CCCN1c2ccccc2CCc3ccccc13
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)CCCN1c2ccccc2CCc3c1cccc3

IUPAC InChI

InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3

IUPAC InChI key

BCGWQEUPMDMJNV-UHFFFAOYSA-N
IXX

wwPDB Information

Atom count

45 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-07

Last modified at

2020-09-28

Status

Released

Obsoleted

Not Assigned