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- ChemComp-MTS: (4S-TRANS)-4-(METHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)T... -

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Basic information

EntryDatabase: PDB chemical components / ID: MTS
NameName: (4S-trans)-4-(methylamino)-5,6-dihydro-6-methyl-4H-thieno(2,3-B)thiopyran-2-sulfonamide-7,7-dioxide

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Chemical information

Composition
Formula: C9H14N2O4S3 / Number of atoms: 32 / Formula weight: 310.413 / Formal charge: 0
Others

1cin

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MTS / Model coordinates PDB-ID: 1CIN
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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)(c1sc2c(c1)C(NC)CC(C)S2(=O)=O)N
CACTVS 3.341CN[CH]1C[CH](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0CC1CC(c2cc(sc2S1(=O)=O)S(=O)(=O)N)NC

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SMILES CANONICAL

CACTVS 3.341CN[C@H]1C[C@H](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0C[C@H]1C[C@@H](c2cc(sc2S1(=O)=O)S(=O)(=O)N)NC

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InChI

InChI 1.03InChI=1S/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/t5-,7-/m0/s1

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InChIKey

InChI 1.03PYXFWOIZPYXNRU-FSPLSTOPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4S,6S)-6-methyl-4-(methylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide
OpenEye OEToolkits 1.5.0(4S,6S)-6-methyl-4-methylamino-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-1cin:
THE POSITIONS OF HIS-64 AND A BOUND WATER IN HUMAN CARBONIC ANHYDRASE II UPON BINDING THREE STRUCTURALLY RELATED INHIBITORS

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