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M2E : Summary

Code

M2E

One-letter code

X

Molecule name

(4-chlorophenyl)-[(3~{S})-3-oxidanylpiperidin-1-yl]methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (4-chlorophenyl)-[(3~{S})-3-oxidanylpiperidin-1-yl]methanone

Formula

C12 H14 Cl N O2

Formal charge

0

Molecular weight

239.698 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1CCCN(C1)C(=O)c2ccc(Cl)cc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=O)N2CCCC(C2)O)Cl
Canonical SMILES CACTVS 3.385 O[C@H]1CCCN(C1)C(=O)c2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=O)N2CCC[C@@H](C2)O)Cl

IUPAC InChI

InChI=1S/C12H14ClNO2/c13-10-5-3-9(4-6-10)12(16)14-7-1-2-11(15)8-14/h3-6,11,15H,1-2,7-8H2/t11-/m0/s1

IUPAC InChI key

ADLNHOSFBJIEBO-NSHDSACASA-N
M2E

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-02

Last modified at

2020-01-17

Status

Released

Obsoleted

Not Assigned