Chemical Components in the PDB

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MWA : Summary

Code

MWA

One-letter code

X

Molecule name

(3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide
OpenEye OEToolkits 2.0.7 (3~{S})-~{N}-(4-chloranyl-3-fluoranyl-phenyl)-1-methylsulfonyl-piperidine-3-carboxamide

Formula

C13 H16 Cl F N2 O3 S

Formal charge

0

Molecular weight

334.794 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(NC(C1CN(CCC1)S(C)(=O)=O)=O)ccc(c(c2)F)Cl
SMILES CACTVS 3.385 C[S](=O)(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2
SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)N1CCCC(C1)C(=O)Nc2ccc(c(c2)F)Cl
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl

IUPAC InChI

InChI=1S/C13H16ClFN2O3S/c1-21(19,20)17-6-2-3-9(8-17)13(18)16-10-4-5-11(14)12(15)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18)/t9-/m0/s1

IUPAC InChI key

GRRLMNOEYDEZJF-VIFPVBQESA-N
MWA

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-23

Last modified at

2019-10-18

Status

Released

Obsoleted

Not Assigned