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- ChemComp-AGW: [(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-2-[(2R,3R,4R,5R,6R)-6-(hydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: AGW
NameName: [(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-2-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-[oxidanyl-[(2R,3R,4S,5S)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-phosphoryl]oxy-oxolan-3-yl] benzoate

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Chemical information

Composition
Formula: C24H35O19P / Number of atoms: 79 / Formula weight: 658.497 / Formal charge: 0
Others

4ouv
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AGW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OUV
History
Create componentMar 20, 2014
Initial releaseAug 19, 2015
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 12.01O=C(OC3C(OC1OC(CO)C(O)C(O)C1O)(OC(CO)C3OP(=O)(OC2C(O)C(O)COC2O)O)CO)c4ccccc4
CACTVS 3.385OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O[P](O)(=O)O[CH]3[CH](O)OC[CH](O)[CH]3O)[CH]2OC(=O)c4ccccc4)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)OP(=O)(O)OC4C(C(COC4O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O[P](O)(=O)O[C@H]3[C@H](O)OC[C@H](O)[C@@H]3O)[C@@H]2OC(=O)c4ccccc4)[C@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O)CO)OP(=O)(O)O[C@@H]4[C@H]([C@H](CO[C@H]4O)O)O

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InChI

InChI 1.03InChI=1S/C24H35O19P/c25-6-12-15(30)16(31)17(32)23(38-12)41-24(9-27)20(39-21(33)10-4-2-1-3-5-10)18(13(7-26)40-24)42-44(35,36)43-19-14(29)11(28)8-37-22(19)34/h1-5,11-20,22-23,25-32,34H,6-9H2,(H,35,36)/t11-,12+,13+,14-,15-,16+,17+,18+,19+,20-,22+,23+,24-/m0/s1

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InChIKey

InChI 1.03LMASXRQPXQBKBC-GJRQBPJOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-4-{[(R)-hydroxy{[(2R,3R,4S,5S)-2,4,5-trihydroxytetrahydro-2H-pyran-3-yl]oxy}phosphoryl]oxy}-2-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydrofuran-3-yl benzoate (non-preferred name)
OpenEye OEToolkits 1.7.6[(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-2-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-[oxidanyl-[(2R,3R,4S,5S)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-phosphoryl]oxy-oxolan-3-yl] benzoate

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PDB entries

Showing all 1 items

PDB-4zed:
PBP AccA from A. tumefaciens C58 in complex with agrocinopine-3'-O-benzoate

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