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- ChemComp-BZ1: (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: BZ1
NameName: (+)-4-ethylamino-3,4-dihydro-2-(methoxy)propyl-2H-thieno[3,2-E]-1,2-thiazine-6-sulfonamide-1,1-dioxide
Synonyms: Brinzolamide
Commentmedication, inhibitor*YM

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Chemical information

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

3znc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BZ1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZNC
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsAug 12, 2013
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=S(=O)(c1sc2c(c1)C(NCC)CN(S2(=O)=O)CCCOC)N
CACTVS 3.385CCN[CH]1CN(CCCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6CCNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCCOC

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SMILES CANONICAL

CACTVS 3.385CCN[C@H]1CN(CCCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6CCN[C@H]1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCCOC

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InChI

InChI 1.03InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)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 1.03HCRKCZRJWPKOAR-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
OpenEye OEToolkits 1.7.6(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-bis(oxidanylidene)-3,4-dihydrothieno[3,2-e][1,2]thiazine-6-sulfonamide

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PDB entries

Showing all 4 items

PDB-3znc:
MURINE CARBONIC ANHYDRASE IV COMPLEXED WITH BRINZOLAMIDE

PDB-4m2r:
Human Carbonic Anhydrase II in complex with Brinzolamide

PDB-4m2v:
Genetically engineered Carbonic Anhydrase IX in complex with Brinzolamide

PDB-6bbs:
Joint X-ray/neutron structure of human carbonic anhydrase II in complex with brinzolamide

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