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- ChemComp-C1H: 4-(nitrooxy)butyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: C1H
NameName: 4-(nitrooxy)butyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate

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Chemical information

Composition
Formula: C13H15N5O9S3 / Number of atoms: 45 / Formula weight: 481.481 / Formal charge: 0
Others

3ni5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C1H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NI5
History
Create componentJul 5, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=S(=O)(c1nnc(s1)NS(=O)(=O)c2cc(C(=O)OCCCCO[N+]([O-])=O)ccc2)N
CACTVS 3.370N[S](=O)(=O)c1sc(N[S](=O)(=O)c2cccc(c2)C(=O)OCCCCO[N+]([O-])=O)nn1
OpenEye OEToolkits 1.7.0c1cc(cc(c1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N)C(=O)OCCCCO[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.370N[S](=O)(=O)c1sc(N[S](=O)(=O)c2cccc(c2)C(=O)OCCCCO[N+]([O-])=O)nn1
OpenEye OEToolkits 1.7.0c1cc(cc(c1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N)C(=O)OCCCCO[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C13H15N5O9S3/c14-29(22,23)13-16-15-12(28-13)17-30(24,25)10-5-3-4-9(8-10)11(19)26-6-1-2-7-27-18(20)21/h3-5,8H,1-2,6-7H2,(H,15,17)(H2,14,22,23)

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InChIKey

InChI 1.03QCXYDHYYUCXOLH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(nitrooxy)butyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate
OpenEye OEToolkits 1.7.04-nitrooxybutyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate

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PDB entries

Showing all 1 items

PDB-3ni5:
Carbonic anhydrase inhibitor: C1 family

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