Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

HLG : Summary

Code

HLG

One-letter code

X

Molecule name

N-{3-[(4-aminobutyl)amino]propyl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[(4-aminobutyl)amino]propyl}acetamide
OpenEye OEToolkits 2.0.6 ~{N}-[3-(4-azanylbutylamino)propyl]ethanamide

Formula

C9 H21 N3 O

Formal charge

0

Molecular weight

187.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(NCCCNCCCCN)=O
SMILES CACTVS 3.385 CC(=O)NCCCNCCCCN
SMILES OpenEye OEToolkits 2.0.6 CC(=O)NCCCNCCCCN
Canonical SMILES CACTVS 3.385 CC(=O)NCCCNCCCCN
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)NCCCNCCCCN

IUPAC InChI

InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)

IUPAC InChI key

MQTAVJHICJWXBR-UHFFFAOYSA-N
HLG

wwPDB Information

Atom count

34 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-11

Last modified at

2019-07-05

Status

Released

Obsoleted

Not Assigned