Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

GWV : Summary

Code

GWV

One-letter code

X

Molecule name

~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline

Formula

C12 H20 N2

Formal charge

0

Molecular weight

192.301 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)NCc1ccc(cc1)N(C)C
SMILES OpenEye OEToolkits 2.0.6 CC(C)NCc1ccc(cc1)N(C)C
Canonical SMILES CACTVS 3.385 CC(C)NCc1ccc(cc1)N(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)NCc1ccc(cc1)N(C)C

IUPAC InChI

InChI=1S/C12H20N2/c1-10(2)13-9-11-5-7-12(8-6-11)14(3)4/h5-8,10,13H,9H2,1-4H3

IUPAC InChI key

NZXPKDJRJFKEIC-UHFFFAOYSA-N
GWV

wwPDB Information

Atom count

34 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-01

Last modified at

2018-07-13

Status

Released

Obsoleted

Not Assigned