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- ChemComp-1CN: 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADI... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1CN
NameName: 5-{[(4-amino-3-chloro-5-fluorophenyl)sulfonyl]amino}-1,3,4-thiadiazole-2-sulfonamide

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Chemical information

Composition
Formula: C8H7ClFN5O4S3 / Number of atoms: 29 / Formula weight: 387.819 / Formal charge: 0
Others

2hoc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1CN / Model coordinates PDB-ID: 2HOC
History
Create componentJul 19, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / PubChem / PubChem_TPharma / 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 10.04O=S(=O)(c1nnc(s1)NS(=O)(=O)c2cc(F)c(N)c(Cl)c2)N
CACTVS 3.341Nc1c(F)cc(cc1Cl)[S](=O)(=O)Nc2sc(nn2)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0c1c(cc(c(c1F)N)Cl)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.341Nc1c(F)cc(cc1Cl)[S](=O)(=O)Nc2sc(nn2)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0c1c(cc(c(c1F)N)Cl)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C8H7ClFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)

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InChIKey

InChI 1.03HOLJYLOVIHBQHO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-{[(4-amino-3-chloro-5-fluorophenyl)sulfonyl]amino}-1,3,4-thiadiazole-2-sulfonamide
OpenEye OEToolkits 1.5.05-[(4-amino-3-chloro-5-fluoro-phenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-2hoc:
Crystal structure of the human carbonic anhydrase II in complex with the 5-(4-amino-3-chloro-5-fluorophenylsulfonamido)-1,3,4-thiadiazole-2-sulfonamide inhibitor

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