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- ChemComp-GRJ: [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanyl-purin-9-yl)-3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: GRJ
NameName: [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[(1~{S})-1-oxidanylethyl] ...Name: [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[(1~{S})-1-oxidanylethyl]oxolan-2-yl] hydrogen phosphate

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Chemical information

Composition
Formula: C16H25N5O15P2 / Number of atoms: 63 / Formula weight: 589.342 / Formal charge: 0
Others

7xpv

Type: non-polymer / PDB classification: HETAIN / Three letter code: GRJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XPV
History
Create componentMay 17, 2022
Initial releaseMar 29, 2023
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 3.385C[CH](O)[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(O)nc(N)nc34)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CC(C1C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3nc(nc4O)N)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](O)[C@H]1O[C@@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(O)nc(N)nc34)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7C[C@@H]([C@@H]1[C@H]([C@@H]([C@@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3nc(nc4O)N)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C16H25N5O15P2/c1-4(22)11-8(24)10(26)15(34-11)35-38(30,31)36-37(28,29)32-2-5-7(23)9(25)14(33-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8-,9+,10-,11+,14+,15-/m0/s1

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InChIKey

InChI 1.03MBFMULBITZROEC-MREAOPIZSA-N

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PDB entries

Showing all 1 items

PDB-7xpv:
crysteal structure of MtdL-S228A-His soaked with GDP-Fucf and Mn

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