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- ChemComp-3YH: 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3YH
NameName: 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide

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Chemical information

Composition
Formula: C23H19N5O4S / Number of atoms: 52 / Formula weight: 461.493 / Formal charge: 0
Others

3pyh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3YH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PYH
History
Create componentDec 16, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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)(N)c1ccccc1c2ccc(cc2)NC(=O)c4conc4c3cc(ccc3)C(=[N@H])N
CACTVS 3.370NC(=N)c1cccc(c1)c2nocc2C(=O)Nc3ccc(cc3)c4ccccc4[S](N)(=O)=O
OpenEye OEToolkits 1.7.0c1ccc(c(c1)c2ccc(cc2)NC(=O)c3conc3c4cccc(c4)C(=N)N)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.370NC(=N)c1cccc(c1)c2nocc2C(=O)Nc3ccc(cc3)c4ccccc4[S](N)(=O)=O
OpenEye OEToolkits 1.7.0[H]/N=C(\c1cccc(c1)c2c(con2)C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N)/N

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InChI

InChI 1.03InChI=1S/C23H19N5O4S/c24-22(25)16-5-3-4-15(12-16)21-19(13-32-28-21)23(29)27-17-10-8-14(9-11-17)18-6-1-2-7-20(18)33(26,30)31/h1-13H,(H3,24,25)(H,27,29)(H2,26,30,31)

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InChIKey

InChI 1.03LPYBKEFBMJIVEB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide
OpenEye OEToolkits 1.7.03-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]-1,2-oxazole-4-carboxamide

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PDB entries

Showing all 4 items

PDB-3pyh:
Bovine trypsin variant X(tripleGlu217Ile227) in complex with small molecule inhibitor

PDB-3uqo:
Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor

PDB-3uqv:
Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor

PDB-3v13:
Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor

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