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- ChemComp-CDI: 2C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: CDI
NameName: 2C-methyl-D-erythritol 2,4-cyclodiphosphate

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Chemical information

Composition
Formula: C5H12O9P2 / Number of atoms: 28 / Formula weight: 278.091 / Formal charge: 0
Others

1jy8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CDI / Model coordinates PDB-ID: 1JY8
History
Create componentSep 18, 2001
Modify descriptorJun 4, 2011
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 10.04O=P1(OP(=O)(OCC(O)C(O1)(C)CO)O)O
CACTVS 3.341C[C]1(CO)O[P](O)(=O)O[P](O)(=O)OC[CH]1O
OpenEye OEToolkits 1.5.0CC1(C(COP(=O)(OP(=O)(O1)O)O)O)CO

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SMILES CANONICAL

CACTVS 3.341C[C@@]1(CO)O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O
OpenEye OEToolkits 1.5.0C[C@@]1([C@@H](CO[P@](=O)(O[P@](=O)(O1)O)O)O)CO

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InChI

InChI 1.03InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5+/m1/s1

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InChIKey

InChI 1.03SFRQRNJMIIUYDI-UHNVWZDZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,4S,6S,7R)-6-(hydroxymethyl)-6-methyl-1,3,5,2,4-trioxadiphosphocane-2,4,7-triol 2,4-dioxide
OpenEye OEToolkits 1.5.0(2R,4S,6S,7R)-2,4-dihydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5-trioxa-2$l^{5},4$l^{5}-diphosphacyclooctan-7-ol

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PDB entries

Showing all 5 items

PDB-1h48:
The structure of 2C-Methyl-D-erythritol 2,4-cyclodiphosphate synthase in complex with CMP and product

PDB-1jy8:
2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (IspF)

PDB-1knj:
Co-Crystal Structure of 2-C-methyl-D-erythritol 2,4-cyclodiphosphate Synthase (ispF) from E. coli Involved in Mevalonate-Independent Isoprenoid Biosynthesis, Complexed with CMP/MECDP/Mn2+

PDB-4g9p:
Structure of the GcpE-MEcPP (IspG) complex from Thermus thermophilus

PDB-4s38:
IspG in complex MEcPP

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