Chemical Components in the PDB

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N3D : Summary

Code

N3D

One-letter code

X

Molecule name

N-methylpropane-1,3-diamine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-methylpropane-1,3-diamine
OpenEye OEToolkits 1.5.0 N-methylpropane-1,3-diamine

Formula

C4 H12 N2

Formal charge

0

Molecular weight

88.151 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 NCCCNC
SMILES CACTVS 3.341 CNCCCN
SMILES OpenEye OEToolkits 1.5.0 CNCCCN
Canonical SMILES CACTVS 3.341 CNCCCN
Canonical SMILES OpenEye OEToolkits 1.5.0 CNCCCN

IUPAC InChI

InChI=1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3

IUPAC InChI key

QHJABUZHRJTCAR-UHFFFAOYSA-N
N3D

wwPDB Information

Atom count

18 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned