Chemical Components in the PDB

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C9N : Summary

Code

C9N

One-letter code

X

Molecule name

2-[[(2~{S})-2-azanylpropyl]-methyl-amino]ethanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[[(2~{S})-2-azanylpropyl]-methyl-amino]ethanol

Formula

C6 H16 N2 O

Formal charge

0

Molecular weight

132.204 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](N)CN(C)CCO
SMILES OpenEye OEToolkits 2.0.6 CC(CN(C)CCO)N
Canonical SMILES CACTVS 3.385 C[C@H](N)CN(C)CCO
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](CN(C)CCO)N

IUPAC InChI

InChI=1S/C6H16N2O/c1-6(7)5-8(2)3-4-9/h6,9H,3-5,7H2,1-2H3/t6-/m0/s1

IUPAC InChI key

RVKPNBCSECRBTR-LURJTMIESA-N
C9N

wwPDB Information

Atom count

25 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-23

Last modified at

2018-07-13

Status

Released

Obsoleted

Not Assigned