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- ChemComp-WB6: 5-chloro-N,1-dimethyl-N-[(2S)-pentan-2-yl]-1H-imidazole-4-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: WB6
NameName: 5-chloro-N,1-dimethyl-N-[(2S)-pentan-2-yl]-1H-imidazole-4-sulfonamide

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Chemical information

Composition
Formula: C10H18ClN3O2S / Number of atoms: 35 / Formula weight: 279.787 / Formal charge: 0
Others

7fkj

Type: non-polymer / PDB classification: HETAIN / Three letter code: WB6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FKJ
History
Create componentSep 2, 2022
Initial releaseNov 2, 2022
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385CCC[C@H](C)N(C)[S](=O)(=O)c1ncn(C)c1Cl
OpenEye OEToolkits 2.0.7CCC[C@H](C)N(C)S(=O)(=O)c1c(n(cn1)C)Cl

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InChI

InChI 1.06InChI=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

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InChIKey

InChI 1.06VOTAJWGOUUZPIW-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-chloro-N,1-dimethyl-N-[(2S)-pentan-2-yl]-1H-imidazole-4-sulfonamide
OpenEye OEToolkits 2.0.75-chloranyl-~{N},1-dimethyl-~{N}-[(2~{S})-pentan-2-yl]imidazole-4-sulfonamide

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PDB entries

Showing all 1 items

PDB-7fkj:
PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P04D11 from the F2X-Universal Library

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