Chemical Components in the PDB

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4X3 : Summary

Code

4X3

One-letter code

X

Molecule name

2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-amine
OpenEye OEToolkits 1.9.2 2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine

Formula

C11 H16 N2

Formal charge

0

Molecular weight

176.258 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1N(Cc2c(C1)c(N)ccc2)CC
SMILES CACTVS 3.385 CCN1CCc2c(N)cccc2C1
SMILES OpenEye OEToolkits 1.9.2 CCN1CCc2c(cccc2N)C1
Canonical SMILES CACTVS 3.385 CCN1CCc2c(N)cccc2C1
Canonical SMILES OpenEye OEToolkits 1.9.2 CCN1CCc2c(cccc2N)C1

IUPAC InChI

InChI=1S/C11H16N2/c1-2-13-7-6-10-9(8-13)4-3-5-11(10)12/h3-5H,2,6-8,12H2,1H3

IUPAC InChI key

BQEJAFIVZNAXGW-UHFFFAOYSA-N
4X3

wwPDB Information

Atom count

29 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-16

Last modified at

2016-06-24

Status

Released

Obsoleted

Not Assigned