Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

L71 : Summary

Code

L71

One-letter code

X

Molecule name

(3S)-3-[3-(aminomethyl)phenyl]-1-ethylpyrrolidine-2,5-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-[3-(aminomethyl)phenyl]-1-ethylpyrrolidine-2,5-dione
OpenEye OEToolkits 1.7.6 (3S)-3-[3-(aminomethyl)phenyl]-1-ethyl-pyrrolidine-2,5-dione

Formula

C13 H16 N2 O2

Formal charge

0

Molecular weight

232.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2N(C(=O)CC2c1cccc(c1)CN)CC
SMILES CACTVS 3.385 CCN1C(=O)C[CH](C1=O)c2cccc(CN)c2
SMILES OpenEye OEToolkits 1.7.6 CCN1C(=O)CC(C1=O)c2cccc(c2)CN
Canonical SMILES CACTVS 3.385 CCN1C(=O)C[C@H](C1=O)c2cccc(CN)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 CCN1C(=O)C[C@H](C1=O)c2cccc(c2)CN

IUPAC InChI

InChI=1S/C13H16N2O2/c1-2-15-12(16)7-11(13(15)17)10-5-3-4-9(6-10)8-14/h3-6,11H,2,7-8,14H2,1H3/t11-/m0/s1

IUPAC InChI key

AJBOSGPUTQMKJM-NSHDSACASA-N
L71

wwPDB Information

Atom count

33 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-02

Last modified at

2015-02-27

Status

Released

Obsoleted

Not Assigned