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- ChemComp-OP0: (2S,5R)-N-(2-aminoethoxy)-1-formyl-5-[(sulfooxy)amino]piperidine-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OP0
NameName: (2S,5R)-N-(2-aminoethoxy)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide

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Chemical information

Composition
Formula: C9H18N4O7S / Number of atoms: 39 / Formula weight: 326.327 / Formal charge: 0
Others

4x68

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OP0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4X68
History
Create componentDec 9, 2014
Initial releaseJul 1, 2015
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 12.01O=CN1C(C(=O)NOCCN)CCC(NOS(=O)(=O)O)C1
CACTVS 3.385NCCONC(=O)[CH]1CC[CH](CN1C=O)NO[S](O)(=O)=O
OpenEye OEToolkits 1.9.2C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)NOCCN

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SMILES CANONICAL

CACTVS 3.385NCCONC(=O)[C@@H]1CC[C@H](CN1C=O)NO[S](O)(=O)=O
OpenEye OEToolkits 1.9.2C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NOCCN

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InChI

InChI 1.03InChI=1S/C9H18N4O7S/c10-3-4-19-12-9(15)8-2-1-7(5-13(8)6-14)11-20-21(16,17)18/h6-8,11H,1-5,10H2,(H,12,15)(H,16,17,18)/t7-,8+/m1/s1

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InChIKey

InChI 1.03YTAWXXHGLPATIN-SFYZADRCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,5R)-N-(2-aminoethoxy)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide
OpenEye OEToolkits 1.9.2[[(3R,6S)-6-(2-azanylethoxycarbamoyl)-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate

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PDB entries

Showing all 5 items

PDB-4x68:
Crystal Structure of OP0595 complexed with AmpC

PDB-4x69:
Crystal structure of OP0595 complexed with CTX-M-44

PDB-5x5g:
Crystal structure of TLA-3 extended-spectrum beta-lactamase in a complex with OP0595

PDB-6t7l:
Crystal structure of AmpC from E.coli with Nacubactam (OP0595)

PDB-9io6:
Crystal Structure of SME-1 Carbapenemase in complex with Nacubactam.

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