Chemical Components in the PDB

pdbe.org/chem
spacer

10H : Summary

Code

10H

One-letter code

X

Molecule name

1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one
OpenEye OEToolkits 1.7.6 1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3H-pyrrol-2-one

Formula

C16 H20 N2 O3 S

Formal charge

0

Molecular weight

320.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c2ccc(N1C=CCC1=O)cc2)N3C(C)CCCC3
SMILES CACTVS 3.370 C[CH]1CCCCN1[S](=O)(=O)c2ccc(cc2)N3C=CCC3=O
SMILES OpenEye OEToolkits 1.7.6 CC1CCCCN1S(=O)(=O)c2ccc(cc2)N3C=CCC3=O
Canonical SMILES CACTVS 3.370 C[C@@H]1CCCCN1[S](=O)(=O)c2ccc(cc2)N3C=CCC3=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1CCCCN1S(=O)(=O)c2ccc(cc2)N3C=CCC3=O

IUPAC InChI

InChI=1S/C16H20N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h4,7-11,13H,2-3,5-6,12H2,1H3/t13-/m1/s1

IUPAC InChI key

MCVNUKURBWEELF-CYBMUJFWSA-N
10H

wwPDB Information

Atom count

42 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-21

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned