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- ChemComp-O5W: [(3~{S},5~{R})-5-(6-azanyl-1-methyl-purin-9-yl)-2-(phosphonooxyme... -

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Basic information

EntryDatabase: PDB chemical components / ID: O5W
NameName: [(3~{S},5~{R})-5-(6-azanyl-1-methyl-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate
Synonyms: [(1~{R},3~{R})-1-(6-azanyl-1-methyl-purin-9-yl)-1-oxidanyl-5-phosphonooxy-pentan-3-yl] [(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate

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Chemical information

Composition
Formula: C21H28N7O13P2 / Number of atoms: 71 / Formula weight: 648.434 / Formal charge: -1
Others

6y0q

Type: non-polymer / PDB classification: HETAIN / Three letter code: O5W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y0Q
History
Create componentFeb 10, 2020
Initial releaseSep 9, 2020
Modify synonymsMar 13, 2021
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 3.385CC1=CN([CH]2C[CH](O)[CH](CO[P-](=O)(=O)O[CH]3C[CH](O[CH]3CO[P-](O)(=O)=O)n4cnc5c(N)[n+](C)cnc45)O2)C(=O)NC1=O
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO[P-](=O)(=O)OC3CC(OC3CO[P-](=O)(=O)O)n4cnc5c4nc[n+](c5N)C)O

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SMILES CANONICAL

CACTVS 3.385CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P-](=O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO[P-](O)(=O)=O)n4cnc5c(N)[n+](C)cnc45)O2)C(=O)NC1=O
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P-](=O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO[P-](=O)(=O)O)n4cnc5c4nc[n+](c5N)C)O

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InChI

InChI 1.03InChI=1S/C21H27N7O13P2/c1-10-5-27(21(31)25-20(10)30)15-3-11(29)13(39-15)6-38-43(35,36)41-12-4-16(40-14(12)7-37-42(32,33)34)28-9-23-17-18(22)26(2)8-24-19(17)28/h5,8-9,11-16,22,29H,3-4,6-7H2,1-2H3,(H2,25,30,31,32,33,34)/q-2/p+1/t11-,12-,13+,14+,15+,16+/m0/s1

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InChIKey

InChI 1.03AESRSXSUEFZXFW-KPRKPIBOSA-O

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PDB entries

Showing all 1 items

PDB-6y0q:
Alpha-ketoglutarate-dependent dioxygenase AlkB in complex with Fe, AKG and methylated DNA under anaerobic environment using FT-SSX methods

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