Chemical Components in the PDB

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CXX : Summary

Code

CXX

One-letter code

X

Molecule name

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

Synonyms

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

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine
OpenEye OEToolkits 1.5.0 3-(9-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine

Formula

C19 H23 Cl N2

Formal charge

0

Molecular weight

314.852 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc3c(c1)N(c2ccccc2CC3)CCCN(C)C
SMILES CACTVS 3.341 CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13
SMILES OpenEye OEToolkits 1.5.0 CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl
Canonical SMILES CACTVS 3.341 CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl

IUPAC InChI

InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3

IUPAC InChI key

GDLIGKIOYRNHDA-UHFFFAOYSA-N
CXX

wwPDB Information

Atom count

45 (22 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

2020-06-17

Status

Released

Obsoleted

Not Assigned