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- ChemComp-UKU: [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: UKU
NameName: [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-N-[9-[(2R,3S,5R)-5-[[[(2R,3S)-4-methyl-2,3-bis(oxidanyl)pentanoyl]amino]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl] ...Name: [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-N-[9-[(2R,3S,5R)-5-[[[(2R,3S)-4-methyl-2,3-bis(oxidanyl)pentanoyl]amino]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]purin-6-yl]phosphonamidic acid
Synonyms: Agrocin 84 (alpha-D-glucopyranose form)

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Chemical information

Composition
Formula: C21H34N6O16P2 / Number of atoms: 79 / Formula weight: 688.473 / Formal charge: 0
Others

8caw

C84

Type: non-polymer / PDB classification: HETAIN / Three letter code: UKU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CAW / Parent comp.: C84
History
Create componentFeb 7, 2023
Modify synonymsFeb 15, 2023
Initial releaseJan 24, 2024
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

CACTVS 3.385CC(C)[CH](O)[CH](O)C(=O)N[P](O)(=O)O[CH]1C[CH](O)[CH](O1)n2cnc3c(N[P](O)(=O)O[CH]4[CH](O)O[CH](CO)[CH](O)[CH]4O)ncnc23
OpenEye OEToolkits 2.0.7CC(C)C(C(C(=O)NP(=O)(O)OC1CC(C(O1)n2cnc3c2ncnc3NP(=O)(O)OC4C(C(C(OC4O)CO)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](O)[C@@H](O)C(=O)N[P](O)(=O)O[C@@H]1C[C@H](O)[C@@H](O1)n2cnc3c(N[P](O)(=O)O[C@H]4[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)ncnc23
OpenEye OEToolkits 2.0.7CC(C)[C@@H]([C@H](C(=O)NP(=O)(O)O[C@@H]1C[C@@H]([C@@H](O1)n2cnc3c2ncnc3NP(=O)(O)O[C@@H]4[C@H]([C@@H]([C@H](O[C@@H]4O)CO)O)O)O)O)O

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InChI

InChI 1.06InChI=1S/C21H34N6O16P2/c1-7(2)12(30)15(33)19(34)26-45(38,39)42-10-3-8(29)20(41-10)27-6-24-11-17(22-5-23-18(11)27)25-44(36,37)43-16-14(32)13(31)9(4-28)40-21(16)35/h5-10,12-16,20-21,28-33,35H,3-4H2,1-2H3,(H2,26,34,38,39)(H2,22,23,25,36,37)/t8-,9+,10+,12-,13+,14-,15+,16+,20+,21-/m0/s1

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InChIKey

InChI 1.06KOMSNTWZRZGGEF-IPMHYPRDSA-N

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PDB entries

Showing all 2 items

PDB-8caw:
PBP AccA from A. tumefaciens Bo542 in complex with agrocin84

PDB-8cju:
PBP AccA from A. vitis S4 in complex with agrocin84

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