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- ChemComp-I7B: 4-AMINO-6-CHLOROBENZENE-1,3-DISULFONAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: I7B
NameName: 4-amino-6-chlorobenzene-1,3-disulfonamide

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Chemical information

Composition
Formula: C6H8ClN3O4S2 / Number of atoms: 24 / Formula weight: 285.728 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: I7B / Ideal coordinates details: Corina V3.40
History
Create componentMay 2, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / KEGG_Ligand / NMRShiftDB / 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 10.04O=S(=O)(c1cc(c(cc1Cl)N)S(=O)(=O)N)N
CACTVS 3.341Nc1cc(Cl)c(cc1[S](N)(=O)=O)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0c1c(c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N)N

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SMILES CANONICAL

CACTVS 3.341Nc1cc(Cl)c(cc1[S](N)(=O)=O)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0c1c(c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N)N

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InChI

InChI 1.03InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)

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InChIKey

InChI 1.03IHJCXVZDYSXXFT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-amino-6-chlorobenzene-1,3-disulfonamide
OpenEye OEToolkits 1.5.04-amino-6-chloro-benzene-1,3-disulfonamide

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PDB entries

Showing all 4 items

PDB-2pov:
The crystal structure of the human carbonic anhydrase II in complex with 4-amino-6-chloro-benzene-1,3-disulfonamide

PDB-3l14:
Human Carbonic Anhydrase II complexed with Althiazide

PDB-7nml:
Galectin-1 in complex with 4-Amino-6-chloro-1,3-benzenedisulfonamide

PDB-8akg:
Human Sirt6 in complex with ADP-ribose and fragment 4-amino-6-chlorobenzene-1,3-disulfonamide

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