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- ChemComp-INM: 4-AMINO-6-[N-(3-METHOXYLPROPYL)-2H-THIENO[3,2-E][1,2]THIAZINE 1,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: INM
NameName: 4-amino-6-[N-(3-methoxylpropyl)-2H-thieno[3,2-E][1,2]thiazine 1,1-dioxide]-sulfonamide
Synonyms: AL-8520; [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE; 4-AMINO-3,4-DIHYDRO-2-(3-METHOXYPROPYL)-; 1,1-DIOXIDE,(R)]

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Chemical information

Composition
Formula: C10H15N3O5S3 / Number of atoms: 36 / Formula weight: 353.438 / Formal charge: 0
Others

1i90

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: INM / Model coordinates PDB-ID: 1I90
History
Create componentMar 21, 2001
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / ChEBI / 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)(N)c2sc1c(C(=CN(S1(=O)=O)CCCOC)N)c2
CACTVS 3.341COCCCN1C=C(N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0COCCCN1C=C(c2cc(sc2S1(=O)=O)S(=O)(=O)N)N

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SMILES CANONICAL

CACTVS 3.341COCCCN1C=C(N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0COCCC[N@]1C=C(c2cc(sc2S1(=O)=O)S(=O)(=O)N)N

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InChI

InChI 1.03InChI=1S/C10H15N3O5S3/c1-18-4-2-3-13-6-8(11)7-5-9(20(12,14)15)19-10(7)21(13,16)17/h5-6H,2-4,11H2,1H3,(H2,12,14,15)

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InChIKey

InChI 1.03JWGVKMKDRPFFRV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-amino-2-(3-methoxypropyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
OpenEye OEToolkits 1.5.0(2S)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-thieno[4,5-e][1,2]thiazine-6-sulfonamide

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PDB entries

Showing all 1 items

PDB-1i90:
CARBONIC ANHYDRASE II COMPLEXED WITH AL-8520 2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, 4-AMINO-3,4-DIHYDRO-2-(3-METHOXYPROPYL)-, 1,1-DIOXIDE, (R)

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