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- ChemComp-PTX: {[(2E)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(METHOXYIMINO)ETHANOYL]AMIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: PTX
NameName: {[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)ethanoyl]amino}methylphosphonic acid

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Chemical information

Composition
Formula: C7H11N4O5PS / Number of atoms: 29 / Formula weight: 294.225 / Formal charge: 0
Others

1rgy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PTX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1RGY
History
Create componentNov 24, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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=P(O)(O)CNC(=O)C(=N\OC)/c1nc(sc1)N
CACTVS 3.341CON=C(C(=O)NC[P](O)(O)=O)c1csc(N)n1
OpenEye OEToolkits 1.5.0CON=C(c1csc(n1)N)C(=O)NCP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341CO\N=C(/C(=O)NC[P](O)(O)=O)c1csc(N)n1
OpenEye OEToolkits 1.5.0CO/N=C(/c1csc(n1)N)\C(=O)NCP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C7H11N4O5PS/c1-16-11-5(4-2-18-7(8)10-4)6(12)9-3-17(13,14)15/h2H,3H2,1H3,(H2,8,10)(H,9,12)(H2,13,14,15)/b11-5-

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InChIKey

InChI 1.03NUSMEMKZJLGCTR-WZUFQYTHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04({[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}methyl)phosphonic acid
OpenEye OEToolkits 1.5.0[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]methylphosphonic acid

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PDB entries

Showing all 2 items

PDB-1rgy:
Citrobacter freundii GN346 Class C beta-Lactamase Complexed with Transition-State Analog of Cefotaxime

PDB-1rgz:
Enterobacter cloacae GC1 Class C beta-Lactamase Complexed with Transition-State Analog of Cefotaxime

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