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- ChemComp-ETS: (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)TH... -

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Basic information

EntryDatabase: PDB chemical components / ID: ETS
NameName: (4S-trans)-4-(ethylamino)-5,6-dihydro-6-methyl-4H-thieno(2,3-B)thiopyran-2-sulfonamide-7,7-dioxide
Synonyms: Dorzolamide
Commentmedication*YM

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Chemical information

Composition
Formula: C10H16N2O4S3 / Number of atoms: 35 / Formula weight: 324.44 / Formal charge: 0
Others

1cil

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ETS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1CIL
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsAug 12, 2013
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / 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)CC(S2(=O)=O)C)N
CACTVS 3.385CCN[CH]1C[CH](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6CCNC1CC(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1

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InChIKey

InChI 1.03IAVUPMFITXYVAF-XPUUQOCRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S,6S)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide
OpenEye OEToolkits 1.7.6(4S,6S)-4-(ethylamino)-6-methyl-7,7-bis(oxidanylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

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PDB entries

Showing all 6 items

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

PDB-3fw3:
Crystal Structure of soluble domain of CA4 in complex with Dorzolamide

PDB-4k13:
Structure of HCAIX mimic (HCAII with 5 mutations in active site) in complex with dorzolamide

PDB-4m2u:
Carbonic Anhydrase II in complex with Dorzolamide

PDB-4m2w:
Genetically engineered Carbonic Anhydrase IX in complex with Dorzolamide

PDB-6bc9:
Joint X-ray/neutron structure of human carbonic anhydrase II in complex with dorzolamide

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