Chemical Components in the PDB

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WB6 : Summary

Code

WB6

One-letter code

X

Molecule name

5-chloro-N,1-dimethyl-N-[(2S)-pentan-2-yl]-1H-imidazole-4-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-chloro-N,1-dimethyl-N-[(2S)-pentan-2-yl]-1H-imidazole-4-sulfonamide
OpenEye OEToolkits 2.0.7 5-chloranyl-~{N},1-dimethyl-~{N}-[(2~{S})-pentan-2-yl]imidazole-4-sulfonamide

Formula

C10 H18 Cl N3 O2 S

Formal charge

0

Molecular weight

279.787 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1c(ncn1C)S(=O)(=O)N(C)C(C)CCC
SMILES CACTVS 3.385 CCC[CH](C)N(C)[S](=O)(=O)c1ncn(C)c1Cl
SMILES OpenEye OEToolkits 2.0.7 CCCC(C)N(C)S(=O)(=O)c1c(n(cn1)C)Cl
Canonical SMILES CACTVS 3.385 CCC[C@H](C)N(C)[S](=O)(=O)c1ncn(C)c1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC[C@H](C)N(C)S(=O)(=O)c1c(n(cn1)C)Cl

IUPAC InChI

InChI=1S/C10H18ClN3O2S/c1-5-6-8(2)14(4)17(15,16)10-9(11)13(3)7-12-10/h7-8H,5-6H2,1-4H3/t8-/m0/s1

IUPAC InChI key

VOTAJWGOUUZPIW-QMMMGPOBSA-N
WB6

wwPDB Information

Atom count

35 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned