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- ChemComp-SC1: [3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: SC1
NameName: [3R-[3A,4A,5B(S*)]]-5-(1-carboxy-1-phosphonoethoxy)-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid

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Chemical information

Composition
Formula: C10H16O13P2 / Number of atoms: 41 / Formula weight: 406.174 / Formal charge: 0
Others

1x8r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SC1 / Model coordinates PDB-ID: 1X8R
History
Create componentAug 26, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / 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(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)O)(P(=O)(O)O)C
CACTVS 3.341C[C](O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O)C(O)=O)(C(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(C(=O)O)(OC1CC(=CC(C1O)OP(=O)(O)O)C(=O)O)P(=O)(O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C10H16O13P2/c1-10(9(14)15,24(16,17)18)22-5-2-4(8(12)13)3-6(7(5)11)23-25(19,20)21/h3,5-7,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)/t5-,6-,7+,10+/m1/s1

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InChIKey

InChI 1.03HUOJJMMXOWLGJU-JQCUSGDOSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1x8r:
EPSPS liganded with the (S)-phosphonate analog of the tetrahedral reaction intermediate

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