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- ChemComp-POQ: BIS(((3S,4S,5R,6R)-5-(ETHYL(PHOSPHORYLOXY))-3,4,6-TRIHYDROXY-TETR... -

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Basic information

EntryDatabase: PDB chemical components / ID: POQ
NameName: bis(((3S,4S,5R,6R)-5-(ethyl(phosphoryloxy))-3,4,6-trihydroxy-tetrahydro-2H-pyran-2-yl)methyl) hydrogen phosphate

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Chemical information

Composition
Formula: C16H33O20P3 / Number of atoms: 72 / Formula weight: 638.343 / Formal charge: 0
Others

2abm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: POQ / Model coordinates PDB-ID: 2ABM
History
Create componentAug 11, 2005
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=P(O)(OCC)OC1C(O)C(O)C(OC1O)COP(=O)(O)OCC2OC(O)C(OP(=O)(O)OCC)C(O)C2O
CACTVS 3.341CCO[P](O)(=O)O[CH]1[CH](O)O[CH](CO[P](O)(=O)OC[CH]2O[CH](O)[CH](O[P](O)(=O)OCC)[CH](O)[CH]2O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CCOP(=O)(O)OC1C(C(C(OC1O)COP(=O)(O)OCC2C(C(C(C(O2)O)OP(=O)(O)OCC)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341CCO[P@](O)(=O)O[C@H]1[C@H](O)O[C@@H](CO[P@@](O)(=O)OC[C@H]2O[C@@H](O)[C@H](O[P@](O)(=O)OCC)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0CCO[P@@](=O)(O)O[C@@H]1[C@H]([C@@H](C(O[C@H]1O)COP(=O)(O)OCC2[C@H]([C@@H]([C@H]([C@@H](O2)O)O[P@@](=O)(O)OCC)O)O)O)O

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InChI

InChI 1.03InChI=1S/C16H33O20P3/c1-3-29-38(25,26)35-13-11(19)9(17)7(33-15(13)21)5-31-37(23,24)32-6-8-10(18)12(20)14(16(22)34-8)36-39(27,28)30-4-2/h7-22H,3-6H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t7-,8?,9-,10-,11+,12+,13-,14-,15-,16-/m1/s1

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InChIKey

InChI 1.03QTCHWELPTUAUQX-ASCZGESISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3R,4S,5S,6R)-6-({[{[(2S,3S,4S,5R,6R)-5-{[(R)-ethoxy(hydroxy)phosphoryl]oxy}-3,4,6-trihydroxytetrahydro-2H-pyran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}methyl)-2,4,5-trihydroxytetrahydro-2H-pyran-3-yl ethyl hydrogen (S)-phosphate (non-preferred name)
OpenEye OEToolkits 1.5.0[(2R,3R,4S,5S)-6-[[[(3S,4S,5R,6R)-5-(ethoxy-hydroxy-phosphoryl)oxy-3,4,6-trihydroxy-oxan-2-yl]methoxy-hydroxy-phosphoryl]oxymethyl]-2,4,5-trihydroxy-oxan-3-yl] ethyl hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-2abm:
Crystal Structure of Aquaporin Z Tetramer Reveals both Open and Closed Water-conducting Channels

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