Chemical Components in the PDB

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RLS : Summary

Code

RLS

One-letter code

X

Molecule name

(4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one
OpenEye OEToolkits 2.0.7 (4~{R})-1-methyl-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolidin-2-one

Formula

C16 H22 N2 O3 S

Formal charge

0

Molecular weight

322.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN1C(CC(C1)c2ccc(cc2)S(N3CCCCC3)(=O)=O)=O
SMILES CACTVS 3.385 CN1C[CH](CC1=O)c2ccc(cc2)[S](=O)(=O)N3CCCCC3
SMILES OpenEye OEToolkits 2.0.7 CN1CC(CC1=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3
Canonical SMILES CACTVS 3.385 CN1C[C@H](CC1=O)c2ccc(cc2)[S](=O)(=O)N3CCCCC3
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C[C@H](CC1=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3

IUPAC InChI

InChI=1S/C16H22N2O3S/c1-17-12-14(11-16(17)19)13-5-7-15(8-6-13)22(20,21)18-9-3-2-4-10-18/h5-8,14H,2-4,9-12H2,1H3/t14-/m0/s1

IUPAC InChI key

FJZVEOQSYSYUQK-AWEZNQCLSA-N
RLS

wwPDB Information

Atom count

44 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-17

Last modified at

2020-02-21

Status

Released

Obsoleted

Not Assigned