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- ChemComp-SPQ: (3R,4S,5R)-5-{[(1R)-1-CARBOXY-2-FLUORO-1-(PHOSPHONOOXY)ETHYL]OXY}... -

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Basic information

EntryDatabase: PDB chemical components / ID: SPQ
NameName: (3R,4S,5R)-5-{[(1R)-1-carboxy-2-fluoro-1-(phosphonooxy)ethyl]oxy}-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid

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Chemical information

Composition
Formula: C10H15FO14P2 / Number of atoms: 42 / Formula weight: 440.164 / Formal charge: 0
Others

1rf4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SPQ / Model coordinates PDB-ID: 1RF4
History
Create componentNov 12, 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=C(O)C(OP(=O)(O)O)(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)O)CF
CACTVS 3.341O[CH]1[CH](CC(=C[CH]1O[P](O)(O)=O)C(O)=O)O[C](CF)(O[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)OC(CF)(C(=O)O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341O[C@H]1[C@@H](CC(=C[C@H]1O[P](O)(O)=O)C(O)=O)O[C@@](CF)(O[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O[C@](CF)(C(=O)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C10H15FO14P2/c11-3-10(9(15)16,25-27(20,21)22)23-5-1-4(8(13)14)2-6(7(5)12)24-26(17,18)19/h2,5-7,12H,1,3H2,(H,13,14)(H,15,16)(H2,17,18,19)(H2,20,21,22)/t5-,6-,7+,10+/m1/s1

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InChIKey

InChI 1.03HTMVUWTXBMZROV-JQCUSGDOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,4S,5R)-5-[(1R)-1-carboxy-2-fluoro-1-(phosphonooxy)ethoxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid
OpenEye OEToolkits 1.5.0(3R,4S,5R)-5-[(2R)-3-fluoro-1-hydroxy-1-oxo-2-phosphonooxy-propan-2-yl]oxy-4-hydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1rf4:
Structural Studies of Streptococcus pneumoniae EPSP Synthase, Tetrahedral intermediate Bound State

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