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- ChemComp-48N: (2E)-2-[(2S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 48N
NameName: (2E)-2-[(2S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-yl]iminoethanoic acid

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Chemical information

Composition
Formula: C17H24N6O14P2 / Number of atoms: 63 / Formula weight: 598.352 / Formal charge: 0
Others

4y4l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 48N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y4L
History
Create componentFeb 12, 2015
Initial releaseMar 9, 2016
External linksUniChem / ChemSpider / 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(O)/C=N/C(C(=O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
CACTVS 3.385C[CH](N=CC(O)=O)C(=O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.9.2CC(C(=O)C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O)N=CC(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](N=CC(O)=O)C(=O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O)/N=C/C(=O)O

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InChI

InChI 1.03InChI=1S/C17H24N6O14P2/c1-7(19-2-10(25)26)12(27)8(24)3-34-38(30,31)37-39(32,33)35-4-9-13(28)14(29)17(36-9)23-6-22-11-15(18)20-5-21-16(11)23/h2,5-9,13-14,17,24,28-29H,3-4H2,1H3,(H,25,26)(H,30,31)(H,32,33)(H2,18,20,21)/b19-2+/t7-,8+,9+,13+,14+,17+/m0/s1

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InChIKey

InChI 1.03DLIOKNCFMMUGKN-VGULMVRRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,5R,8R,10S,11E)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-3,5,8-trihydroxy-10-methyl-9-oxo-2,4,6-trioxa-11-aza-3,5-diphosphatridec-11-en-13-oic acid 3,5-dioxide (non-preferred name)
OpenEye OEToolkits 1.9.2(2E)-2-[(2S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-yl]iminoethanoic acid

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PDB entries

Showing all 1 items

PDB-4y4l:
Crystal structure of yeast Thi4-C205S

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