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- ChemComp-XG8: N-[(3M)-3-(thiophen-2-yl)benzene-1-sulfonyl]-L-cysteinamide -

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Basic information

EntryDatabase: PDB chemical components / ID: XG8
NameName: N-[(3M)-3-(thiophen-2-yl)benzene-1-sulfonyl]-L-cysteinamide

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Chemical information

Composition
Formula: C13H14N2O3S3 / Number of atoms: 35 / Formula weight: 342.457 / Formal charge: 0
Others

8hfo

Type: non-polymer / PDB classification: HETAIN / Three letter code: XG8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HFO
History
Create componentNov 15, 2022
Initial releaseDec 7, 2022
External linksUniChem / ChemSpider / 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 12.01SCC(N)C(=O)NS(=O)(=O)c1cccc(c1)c1cccs1
CACTVS 3.385N[CH](CS)C(=O)N[S](=O)(=O)c1cccc(c1)c2sccc2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)NC(=O)C(CS)N)c2cccs2

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CS)C(=O)N[S](=O)(=O)c1cccc(c1)c2sccc2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)NC(=O)[C@H](CS)N)c2cccs2

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InChI

InChI 1.06InChI=1S/C13H14N2O3S3/c14-11(8-19)13(16)15-21(17,18)10-4-1-3-9(7-10)12-5-2-6-20-12/h1-7,11,19H,8,14H2,(H,15,16)/t11-/m0/s1

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InChIKey

InChI 1.06SSWPXZNBBMHIKF-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3M)-3-(thiophen-2-yl)benzene-1-sulfonyl]-L-cysteinamide
OpenEye OEToolkits 2.0.7(2~{R})-2-azanyl-3-sulfanyl-~{N}-(3-thiophen-2-ylphenyl)sulfonyl-propanamide

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PDB entries

Showing all 1 items

PDB-8hfo:
Crystal Structure of Mycobacterium smegmatis MshC in Complex with Compound 7d

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