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- ChemComp-9CP: (2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydrop... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9CP
NameName: (2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide

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Chemical information

Composition
Formula: C8H13N3O6S / Number of atoms: 31 / Formula weight: 279.27 / Formal charge: 0
Others

5vfd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9CP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VFD
History
Create componentApr 19, 2017
Initial releaseJun 7, 2017
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 12.01C1(C=C(C)C(CN1C=O)NOS(O)(=O)=O)C(=O)N
CACTVS 3.385CC1=C[CH](N(C[CH]1NO[S](O)(=O)=O)C=O)C(N)=O
OpenEye OEToolkits 2.0.6CC1=CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CC1=C[C@H](N(C[C@@H]1NO[S](O)(=O)=O)C=O)C(N)=O
OpenEye OEToolkits 2.0.6CC1=C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)N

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InChI

InChI 1.03InChI=1S/C8H13N3O6S/c1-5-2-7(8(9)13)11(4-12)3-6(5)10-17-18(14,15)16/h2,4,6-7,10H,3H2,1H3,(H2,9,13)(H,14,15,16)/t6-,7-/m0/s1

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InChIKey

InChI 1.03XVMABMMPQCPJKI-BQBZGAKWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide
OpenEye OEToolkits 2.0.6[[(3~{R},6~{S})-6-aminocarbonyl-1-methanoyl-4-methyl-3,6-dihydro-2~{H}-pyridin-3-yl]amino] hydrogen sulfate

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PDB entries

Showing all 1 items

PDB-5vfd:
Diazabicyclooctenone ETX2514 bound to Class D beta lactamase OXA-24 from A. baumannii

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