Chemical Components in the PDB

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4WU : Summary

Code

4WU

One-letter code

X

Molecule name

1,2,3,4-tetrahydroisoquinolin-8-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 1,2,3,4-tetrahydroisoquinolin-8-amine
OpenEye OEToolkits 1.9.2 1,2,3,4-tetrahydroisoquinolin-8-amine

Formula

C9 H12 N2

Formal charge

0

Molecular weight

148.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1CNCc2c1cccc2N
SMILES CACTVS 3.385 Nc1cccc2CCNCc12
SMILES OpenEye OEToolkits 1.9.2 c1cc2c(c(c1)N)CNCC2
Canonical SMILES CACTVS 3.385 Nc1cccc2CCNCc12
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2c(c(c1)N)CNCC2

IUPAC InChI

InChI=1S/C9H12N2/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-3,11H,4-6,10H2

IUPAC InChI key

GIIQUGGTGRRQEN-UHFFFAOYSA-N
4WU

wwPDB Information

Atom count

23 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-15

Last modified at

2016-06-24

Status

Released

Obsoleted

Not Assigned