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- ChemComp-870: N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5-DICHLOROB... -

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Basic information

EntryDatabase: PDB chemical components / ID: 870
NameName: N-[7-(3-aminophenyl)-5-methoxy-1,3-benzoxazol-2-yl]-2,5-dichlorobenzenesulfonamide

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Chemical information

Composition
Formula: C20H15Cl2N3O4S / Number of atoms: 45 / Formula weight: 464.322 / Formal charge: 0
Others

2fix

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 870 / Model coordinates PDB-ID: 2FIX
History
Create componentJan 25, 2006
Modify aromatic flagJun 4, 2011
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 10.04Clc1cc(c(Cl)cc1)S(=O)(=O)Nc2nc3cc(OC)cc(c3o2)c4cccc(N)c4
CACTVS 3.341COc1cc2nc(N[S](=O)(=O)c3cc(Cl)ccc3Cl)oc2c(c1)c4cccc(N)c4
OpenEye OEToolkits 1.5.0COc1cc(c2c(c1)nc(o2)NS(=O)(=O)c3cc(ccc3Cl)Cl)c4cccc(c4)N

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SMILES CANONICAL

CACTVS 3.341COc1cc2nc(N[S](=O)(=O)c3cc(Cl)ccc3Cl)oc2c(c1)c4cccc(N)c4
OpenEye OEToolkits 1.5.0COc1cc(c2c(c1)nc(o2)NS(=O)(=O)c3cc(ccc3Cl)Cl)c4cccc(c4)N

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InChI

InChI 1.03InChI=1S/C20H15Cl2N3O4S/c1-28-14-9-15(11-3-2-4-13(23)7-11)19-17(10-14)24-20(29-19)25-30(26,27)18-8-12(21)5-6-16(18)22/h2-10H,23H2,1H3,(H,24,25)

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InChIKey

InChI 1.03GAYYMURZGLJDCT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[7-(3-aminophenyl)-5-methoxy-1,3-benzoxazol-2-yl]-2,5-dichlorobenzenesulfonamide
OpenEye OEToolkits 1.5.0N-[7-(3-aminophenyl)-5-methoxy-1,3-benzoxazol-2-yl]-2,5-dichloro-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-2fix:
Structure of human liver FBPase complexed with potent benzoxazole allosteric inhibitiors

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