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- ChemComp-CXA: PHENYLALANINE-N-SULFONAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: CXA
NameName: phenylalanine-N-sulfonamide

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Chemical information

Composition
Formula: C9H12N2O4S / Number of atoms: 28 / Formula weight: 244.268 / Formal charge: 0
Others

1iy7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CXA / Model coordinates PDB-ID: 1IY7
History
Create componentJul 30, 2002
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 10.04O=S(=O)(NC(C(=O)O)Cc1ccccc1)N
CACTVS 3.341N[S](=O)(=O)N[CH](Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)O)NS(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.341N[S](=O)(=O)N[C@@H](Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)O)NS(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/t8-/m0/s1

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InChIKey

InChI 1.03PHGMHLLGXKQIDY-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-sulfamoyl-L-phenylalanine
OpenEye OEToolkits 1.5.0(2S)-3-phenyl-2-(sulfamoylamino)propanoic acid

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PDB entries

Showing all 4 items

PDB-1iy7:
Crystal Structure of CPA and sulfamide-based inhibitor complex

PDB-4djl:
Carboxypeptidase T with N-sulfamoyl-L-phenylalanine

PDB-4iav:
G215S, A251G, T257A, D260G, T262D mutant of carboxypeptidase T from Thermoactinomyces vulgaris with N-Sulfamoyl-L-phenylalanine

PDB-5j1q:
Carboxypeptidase B with Sulphamoil Phenylalanine

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