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- ChemComp-AL6: 2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SULFINAMIDE-... -

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Basic information

EntryDatabase: PDB chemical components / ID: AL6
NameName: 2-(3-methoxyphenyl)-2H-thieno-[3,2-E]-1,2-thiazine-6-sulfinamide-1,1-dioxide
Synonyms: AL6528

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Chemical information

Composition
Formula: C13H12N2O5S3 / Number of atoms: 35 / Formula weight: 372.44 / Formal charge: 0
Others

1bn3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AL6 / Model coordinates PDB-ID: 1BN3
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / DrugBank / Nikkaji / 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 10.04O=S(=O)(c1sc3c(c1)C=CN(c2cccc(OC)c2)S3(=O)=O)N
CACTVS 3.341COc1cccc(c1)N2C=Cc3cc(sc3[S]2(=O)=O)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0COc1cccc(c1)N2C=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.341COc1cccc(c1)N2C=Cc3cc(sc3[S]2(=O)=O)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0COc1cccc(c1)N2C=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C13H12N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-8H,1H3,(H2,14,16,17)

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InChIKey

InChI 1.03FBBLOSCXOZYUSS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(3-methoxyphenyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
OpenEye OEToolkits 1.5.02-(3-methoxyphenyl)-1,1-dioxo-thieno[4,5-e][1,2]thiazine-6-sulfonamide

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PDB entries

Showing all 1 items

PDB-1bn3:
CARBONIC ANHYDRASE II INHIBITOR

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