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- ChemComp-NKX: (2S)-2,3-bis(nitrooxy)propyl ethyl[(4S,6S)-6-methyl-7,7-dioxido-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: NKX
NameName: (2S)-2,3-bis(nitrooxy)propyl ethyl[(4S,6S)-6-methyl-7,7-dioxido-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate

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Chemical information

Composition
Formula: C14H20N4O12S3 / Number of atoms: 53 / Formula weight: 532.523 / Formal charge: 0
Others

3k2f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NKX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K2F
History
Create componentOct 4, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 11.02[O-][N+](=O)OCC(O[N+]([O-])=O)COC(=O)N(C2c1cc(sc1S(=O)(=O)C(C2)C)S(=O)(=O)N)CC
CACTVS 3.352CCN([CH]1C[CH](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O)C(=O)OC[CH](CO[N+]([O-])=O)O[N+]([O-])=O
OpenEye OEToolkits 1.7.0CCN(C1CC(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.352CCN([C@H]1C[C@H](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O)C(=O)OC[C@@H](CO[N+]([O-])=O)O[N+]([O-])=O
OpenEye OEToolkits 1.7.0CCN([C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C)C(=O)OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C14H20N4O12S3/c1-3-16(14(19)28-6-9(30-18(22)23)7-29-17(20)21)11-4-8(2)32(24,25)13-10(11)5-12(31-13)33(15,26)27/h5,8-9,11H,3-4,6-7H2,1-2H3,(H2,15,26,27)/t8-,9-,11-/m0/s1

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InChIKey

InChI 1.03RFISBOUXKIOATP-QXEWZRGKSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(2S)-2,3-bis(nitrooxy)propyl ethyl[(4S,6S)-6-methyl-7,7-dioxido-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
OpenEye OEToolkits 1.6.1[(2S)-2,3-dinitrooxypropyl] N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate

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PDB entries

Showing all 1 items

PDB-3k2f:
Nitric oxide-donating carbonic anhydrase inhibitors for the treatment of open-angle glaucoma

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