Chemical Components in the PDB

pdbe.org/chem
spacer

CH4 : Summary

Code

CH4

One-letter code

X

Molecule name

3-[(2-AMINOETHYL)AMINO]-2-{[(2-AMINOETHYL)AMINO]METHYL}PROPANAL

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[(2-aminoethyl)amino]-2-{[(2-aminoethyl)amino]methyl}propanal
OpenEye OEToolkits 1.5.0 3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanal

Formula

C8 H20 N4 O

Formal charge

0

Molecular weight

188.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CC(CNCCN)CNCCN
SMILES CACTVS 3.341 NCCNCC(CNCCN)C=O
SMILES OpenEye OEToolkits 1.5.0 C(CNCC(CNCCN)C=O)N
Canonical SMILES CACTVS 3.341 NCCNCC(CNCCN)C=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CNCC(CNCCN)C=O)N

IUPAC InChI

InChI=1S/C8H20N4O/c9-1-3-11-5-8(7-13)6-12-4-2-10/h7-8,11-12H,1-6,9-10H2

IUPAC InChI key

BIJUMIIQWOKWMO-UHFFFAOYSA-N
CH4

wwPDB Information

Atom count

33 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-02-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned