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- ChemComp-BZU: (4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e... -

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Basic information

EntryDatabase: PDB chemical components / ID: BZU
NameName: (4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide

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Chemical information

Composition
Formula: C12H21N3O5S3 / Number of atoms: 44 / Formula weight: 383.507 / Formal charge: 0
Others

1a42

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BZU / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1A42
History
Create componentMar 28, 2001
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(NCC)CN(CCOCC)S2(=O)=O)N
CACTVS 3.341CCN[CH]1CN(CCOCC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0CCNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCOCC

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SMILES CANONICAL

CACTVS 3.341CCN[C@H]1CN(CCOCC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0CCN[C@H]1C[N@](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCOCC

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InChI

InChI 1.03InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-6-20-4-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1

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InChIKey

InChI 1.03BHFKHYVXDQDFSR-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
OpenEye OEToolkits 1.5.0(2S,4R)-2-(2-ethoxyethyl)-4-ethylamino-1,1-dioxo-3,4-dihydrothieno[4,5-e][1,2]thiazine-6-sulfonamide

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PDB entries

Showing all 1 items

PDB-1a42:
HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH BRINZOLAMIDE

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