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- ChemComp-PUS: (E)-O-(carbamoylamino)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)me... -

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Basic information

EntryDatabase: PDB chemical components / ID: PUS
NameName: (E)-O-(carbamoylamino)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine

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Chemical information

Composition
Formula: C12H17N4O9P / Number of atoms: 43 / Formula weight: 392.259 / Formal charge: 0
Others

3x44

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PUS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3X44
History
Create componentMar 18, 2015
Initial releaseJul 29, 2015
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 12.01N(/C(CONC(N)=O)C(O)=O)=C\c1c(c(ncc1COP(O)(=O)O)C)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CONC(N)=O)C(O)=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CONC(=O)N)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CONC(N)=O)C(O)=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CONC(=O)N)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C12H17N4O9P/c1-6-10(17)8(7(2-14-6)4-25-26(21,22)23)3-15-9(11(18)19)5-24-16-12(13)20/h2-3,9,17H,4-5H2,1H3,(H,18,19)(H3,13,16,20)(H2,21,22,23)/b15-3+/t9-/m0/s1

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InChIKey

InChI 1.03LKTMSPZJJUSLRR-FUOCOAHQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(E)-O-(carbamoylamino)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine
OpenEye OEToolkits 1.7.6(2S)-3-(aminocarbonylamino)oxy-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid

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PDB entries

Showing all 1 items

PDB-3x44:
Crystal structure of O-ureido-L-serine-bound K43A mutant of O-ureido-L-serine synthase

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