Chemical Components in the PDB

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DSM : Summary

Code

DSM

One-letter code

X

Molecule name

3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPROPAN-1-AMINE

Systematic names

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

Formula

C18 H22 N2

Formal charge

0

Molecular weight

266.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 c1cc3c(cc1)CCc2c(cccc2)N3CCCNC
SMILES CACTVS 3.341 CNCCCN1c2ccccc2CCc3ccccc13
SMILES OpenEye OEToolkits 1.5.0 CNCCCN1c2ccccc2CCc3c1cccc3
Canonical SMILES CACTVS 3.341 CNCCCN1c2ccccc2CCc3ccccc13
Canonical SMILES OpenEye OEToolkits 1.5.0 CNCCCN1c2ccccc2CCc3c1cccc3

IUPAC InChI

InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3

IUPAC InChI key

HCYAFALTSJYZDH-UHFFFAOYSA-N
DSM

wwPDB Information

Atom count

42 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-07-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned