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- ChemComp-1KM: (2R)-2-azanyl-3-[(1R,2S)-2-oxidanyl-1-phosphono-propyl]sulfanyl-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1KM
NameName: (2R)-2-azanyl-3-[(1R,2S)-2-oxidanyl-1-phosphono-propyl]sulfanyl-propanoic acid

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Chemical information

Composition
Formula: C6H14NO6PS / Number of atoms: 29 / Formula weight: 259.217 / Formal charge: 0
Others

4jh7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1KM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JH7
History
Create componentMar 5, 2013
Initial releaseOct 2, 2013
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

CACTVS 3.370C[CH](O)[CH](SC[CH](N)C(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.7.6CC(C(P(=O)(O)O)SCC(C(=O)O)N)O

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SMILES CANONICAL

CACTVS 3.370C[C@H](O)[C@@H](SC[C@H](N)C(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.7.6C[C@@H]([C@H](P(=O)(O)O)SC[C@@H](C(=O)O)N)O

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InChI

InChI 1.03InChI=1S/C6H14NO6PS/c1-3(8)6(14(11,12)13)15-2-4(7)5(9)10/h3-4,6,8H,2,7H2,1H3,(H,9,10)(H2,11,12,13)/t3-,4-,6+/m0/s1

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InChIKey

InChI 1.03ACZNEKUZDVGTFM-RVJQKOHUSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(2R)-2-azanyl-3-[(1R,2S)-2-oxidanyl-1-phosphono-propyl]sulfanyl-propanoic acid

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PDB entries

Showing all 2 items

PDB-4jh7:
Crystal Structure of FosB from Bacillus cereus with Manganese and L-Cysteine-Fosfomycin Product

PDB-4jh9:
Crystal Structure of FosB from Bacillus cereus with Maganese and Potential BSH-Fosfomycin Product

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