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- ChemComp-CPK: BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBONYL}-PIP... -

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Basic information

EntryDatabase: PDB chemical components / ID: CPK
NameName: bis-1,2-{[(Z)-2carboxy-2-methyl-1,3-dioxane]-5-yloxycarbonyl}-piperazine

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Chemical information

Composition
Formula: C18H26N2O12 / Number of atoms: 58 / Formula weight: 462.405 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: CPK
History
Create componentJun 29, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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(OC1COC(OC1)(C(=O)O)C)N3CCN(C(=O)OC2COC(OC2)(C(=O)O)C)CC3
CACTVS 3.341C[C]1(OC[CH](CO1)OC(=O)N2CCN(CC2)C(=O)O[CH]3CO[C](C)(OC3)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC1(OCC(CO1)OC(=O)N2CCN(CC2)C(=O)OC3COC(OC3)(C)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341C[C@@]1(OC[C@H](CO1)OC(=O)N2CCN(CC2)C(=O)O[C@H]3CO[C@](C)(OC3)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC1(OCC(CO1)OC(=O)N2CCN(CC2)C(=O)OC3COC(OC3)(C)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H26N2O12/c1-17(13(21)22)27-7-11(8-28-17)31-15(25)19-3-5-20(6-4-19)16(26)32-12-9-29-18(2,14(23)24)30-10-12/h11-12H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12-,17+,18+

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InChIKey

InChI 1.03GNQQJZKGGHOMBD-RDAHUFKRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04({cis)-5,5'-[piperazine-1,4-diylbis(carbonyloxy)]bis(2-methyl-1,3-dioxane-2-carboxylic acid)
OpenEye OEToolkits 1.5.05-[4-[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxycarbonyl]piperazin-1-yl]carbonyloxy-2-methyl-1,3-dioxane-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2a3x:
Decameric crystal structure of human serum amyloid P-component bound to Bis-1,2-{[(Z)-2carboxy- 2-methyl-1,3-dioxane]- 5-yloxycarbonyl}-piperazine

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