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- ChemComp-INL: 6-[N-(3-METHOXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THIENO[3,2-E]... -

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Basic information

EntryDatabase: PDB chemical components / ID: INL
NameName: 6-[N-(3-methoxy-phenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-E]-1,2-thiazine-1,1,-dioxide]-sulfonamide
Synonyms: AL-6629; [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE; 2-(3-METHOXYPHENYL)-3-(4-MORPHOLINYL)-; 1,1-DIOXIDE]

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Chemical information

Composition
Formula: C18H21N3O6S3 / Number of atoms: 51 / Formula weight: 471.571 / Formal charge: 0
Others

1i8z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: INL / Model coordinates PDB-ID: 1I8Z
History
Create componentMar 20, 2001
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
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 10.04O=S(=O)(c1sc3c(c1)C=C(N(c2cccc(OC)c2)S3(=O)=O)CN4CCOCC4)N
CACTVS 3.341COc1cccc(c1)N2C(=Cc3cc(sc3[S]2(=O)=O)[S](N)(=O)=O)CN4CCOCC4
OpenEye OEToolkits 1.5.0COc1cccc(c1)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)CN4CCOCC4

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SMILES CANONICAL

CACTVS 3.341COc1cccc(c1)N2C(=Cc3cc(sc3[S]2(=O)=O)[S](N)(=O)=O)CN4CCOCC4
OpenEye OEToolkits 1.5.0COc1cccc(c1)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)CN4CCOCC4

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InChI

InChI 1.03InChI=1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)

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InChIKey

InChI 1.03XSUAVPPTKHUTDX-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1i8z:
CARBONIC ANHYDRASE II COMPLEXED WITH AL-6629 2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, 2-(3-METHOXYPHENYL)-3-(4-MORPHOLINYL)-, 1,1-DIOXIDE

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