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- ChemComp-CPJ: BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBAMOYL}-ETHANE -

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Basic information

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

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Chemical information

Composition
Formula: C16H24N2O12 / Number of atoms: 54 / Formula weight: 436.368 / Formal charge: 0
Others

2a3w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CPJ / Model coordinates PDB-ID: 2A3W
History
Create componentJun 29, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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)NCCNC(=O)OC2COC(OC2)(C(=O)O)C
CACTVS 3.341C[C]1(OC[CH](CO1)OC(=O)NCCNC(=O)O[CH]2CO[C](C)(OC2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC1(OCC(CO1)OC(=O)NCCNC(=O)OC2COC(OC2)(C)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341C[C@]1(OC[C@@H](CO1)OC(=O)NCCNC(=O)O[C@H]2CO[C@](C)(OC2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC1(OCC(CO1)OC(=O)NCCNC(=O)OC2COC(OC2)(C)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H24N2O12/c1-15(11(19)20)25-5-9(6-26-15)29-13(23)17-3-4-18-14(24)30-10-7-27-16(2,12(21)22)28-8-10/h9-10H,3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/t9-,10-,15+,16+

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InChIKey

InChI 1.03HAVIIPIIAVTNFO-GXZHHNFCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04({cis)-5,5'-[ethane-1,2-diylbis(carbamoyloxy)]bis(2-methyl-1,3-dioxane-2-carboxylic acid)
OpenEye OEToolkits 1.5.05-[2-[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxycarbonylamino]ethylcarbamoyloxy]-2-methyl-1,3-dioxane-2-carboxylic acid

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PDB entries

Showing all 2 items

PDB-2a3w:
Decameric structure of human serum amyloid P-component bound to Bis-1,2-{[(Z)-2-carboxy-2-methyl-1,3-dioxane]-5-yloxycarbamoyl}-ethane

PDB-2a3y:
Pentameric crystal structure of human serum amyloid P-component bound to Bis-1,2-{[(Z)-2carboxy-2-methyl-1,3-dioxane]-5-yloxycarbamoyl}-ethane.

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