Chemical Components in the PDB

pdbe.org/chem
spacer

8CN : Summary

Code

8CN

One-letter code

X

Molecule name

(2R)-2-amino-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-amino-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
OpenEye OEToolkits 2.0.7 (2~{R})-2-azanyl-1-[(2~{S})-2-methylpiperidin-1-yl]propan-1-one

Formula

C9 H18 N2 O

Formal charge

0

Molecular weight

170.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC1CCCCN1C(=O)C(C)N
SMILES CACTVS 3.385 C[CH](N)C(=O)N1CCCC[CH]1C
SMILES OpenEye OEToolkits 2.0.7 CC1CCCCN1C(=O)C(C)N
Canonical SMILES CACTVS 3.385 C[C@@H](N)C(=O)N1CCCC[C@@H]1C
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1CCCCN1C(=O)[C@@H](C)N

IUPAC InChI

InChI=1S/C9H18N2O/c1-7-5-3-4-6-11(7)9(12)8(2)10/h7-8H,3-6,10H2,1-2H3/t7-,8+/m0/s1

IUPAC InChI key

FZZIMRQDJKXDFD-JGVFFNPUSA-N
8CN

wwPDB Information

Atom count

30 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-14

Last modified at

2021-09-17

Status

Released

Obsoleted

Not Assigned