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- ChemComp-5DP: 5-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-{2-[(4-O-alpha-D-idopyranosy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5DP
NameName: 5-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-{2-[(4-O-alpha-D-idopyranosyl-alpha-D-mannopyranosyl)oxy]ethoxy}ethoxy)ethyl]pentanamide

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Chemical information

Composition
Formula: C27H46N2O16 / Number of atoms: 91 / Formula weight: 654.658 / Formal charge: 0
Others

3ciu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5DP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CIU
History
Create componentMar 13, 2008
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=C1N(C(=O)CC1)CCCCC(=O)NCCOCCOCCOC3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
CACTVS 3.341OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCOCCOCCNC(=O)CCCCN3C(=O)CCC3=O)O[CH]2CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C1CC(=O)N(C1=O)CCCCC(=O)NCCOCCOCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OCCOCCOCCNC(=O)CCCCN3C(=O)CCC3=O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0C1CC(=O)N(C1=O)CCCCC(=O)NCCOCCOCCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C27H46N2O16/c30-13-15-20(35)21(36)23(38)27(43-15)45-25-16(14-31)44-26(24(39)22(25)37)42-12-11-41-10-9-40-8-6-28-17(32)3-1-2-7-29-18(33)4-5-19(29)34/h15-16,20-27,30-31,35-39H,1-14H2,(H,28,32)/t15-,16-,20+,21-,22-,23+,24+,25-,26+,27-/m1/s1

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InChIKey

InChI 1.03GIIWJKKPIBKANP-SLHLUNFVSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-{2-[(4-O-alpha-D-idopyranosyl-alpha-D-mannopyranosyl)oxy]ethoxy}ethoxy)ethyl]pentanamide
OpenEye OEToolkits 1.5.0N-[2-[2-[2-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxyethoxy]ethoxy]ethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanamide

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PDB entries

Showing all 1 items

PDB-3ciu:
Site-Selective Glycosylation of Cysteine-93 beta on the Surface of Bovine Hemoglobin and its Application as a Novel Oxygen Therapeutic

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