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- ChemComp-Q0U: [[(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxol... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q0U
NameName: [[(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]methyl] ...Name: [[(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]methyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

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Chemical information

Composition
Formula: C25H34F3N8O14P2 / Number of atoms: 86 / Formula weight: 789.525 / Formal charge: 1
Others

8d0f

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q0U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8D0F
History
Create componentMay 31, 2022
Initial releaseSep 21, 2022
External linksUniChem / ChemSpider / PubChem / 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 12.01FC(F)(F)CNC(=O)N(C)Cc1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O
CACTVS 3.385CN(Cc1cc[n+](cc1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O)C(=O)NCC(F)(F)F
OpenEye OEToolkits 2.0.7CN(Cc1cc[n+](cc1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)NCC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CN(Cc1cc[n+](cc1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O)C(=O)NCC(F)(F)F
OpenEye OEToolkits 2.0.7CN(Cc1cc[n+](cc1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)NCC(F)(F)F

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InChI

InChI 1.03InChI=1S/C25H33F3N8O14P2/c1-34(24(41)30-9-25(26,27)28)6-12-2-4-35(5-3-12)22-18(39)16(37)13(48-22)7-46-51(42,43)50-52(44,45)47-8-14-17(38)19(40)23(49-14)36-11-33-15-20(29)31-10-32-21(15)36/h2-5,10-11,13-14,16-19,22-23,37-40H,6-9H2,1H3,(H4-,29,30,31,32,41,42,43,44,45)/p+1/t13-,14-,16-,17-,18-,19-,22-,23-/m1/s1

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InChIKey

InChI 1.03APAAALLQLBDNPD-LWKDBSCFSA-O

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SYSTEMATIC NAME

ACDLabs 12.011-[(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-{[N-methyl(2,2,2-trifluoroethyl)carbamamido]methyl}pyridin-1-ium (non-preferred name)
OpenEye OEToolkits 2.0.7[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]methyl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-8d0f:
Human SARM1 TIR domain bound to NB-2-ADPR

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