Chemical Components in the PDB

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WHP : Summary

Code

WHP

One-letter code

X

Molecule name

N-[(1R)-1-(2-chlorophenyl)ethyl]methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R)-1-(2-chlorophenyl)ethyl]methanesulfonamide
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{R})-1-(2-chlorophenyl)ethyl]methanesulfonamide

Formula

C9 H12 Cl N O2 S

Formal charge

0

Molecular weight

233.715 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cccc(Cl)c1C(NS(=O)(C)=O)C
SMILES CACTVS 3.385 C[CH](N[S](C)(=O)=O)c1ccccc1Cl
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccccc1Cl)NS(=O)(=O)C
Canonical SMILES CACTVS 3.385 C[C@@H](N[S](C)(=O)=O)c1ccccc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](c1ccccc1Cl)NS(=O)(=O)C

IUPAC InChI

InChI=1S/C9H12ClNO2S/c1-7(11-14(2,12)13)8-5-3-4-6-9(8)10/h3-7,11H,1-2H3/t7-/m1/s1

IUPAC InChI key

HMJIOKFBRSKMHO-SSDOTTSWSA-N
WHP

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-30

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned