Chemical Components in the PDB

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MW6 : Summary

Code

MW6

One-letter code

X

Molecule name

(3S)-3-[(3-aminophenyl)sulfanylmethyl]piperidine-2,6-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{S})-3-[(3-aminophenyl)sulfanylmethyl]piperidine-2,6-dione

Formula

C12 H14 N2 O2 S

Formal charge

0

Molecular weight

250.317 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1cccc(SC[CH]2CCC(=O)NC2=O)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)SCC2CCC(=O)NC2=O)N
Canonical SMILES CACTVS 3.385 Nc1cccc(SC[C@H]2CCC(=O)NC2=O)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)SC[C@H]2CCC(=O)NC2=O)N

IUPAC InChI

InChI=1S/C12H14N2O2S/c13-9-2-1-3-10(6-9)17-7-8-4-5-11(15)14-12(8)16/h1-3,6,8H,4-5,7,13H2,(H,14,15,16)/t8-/m1/s1

IUPAC InChI key

YGPLIXYOXPSSRZ-MRVPVSSYSA-N
MW6

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-04

Last modified at

2023-09-23

Status

Released

Obsoleted

Not Assigned