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- ChemComp-K2R: 3-[3-[9-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: K2R
NameName: 3-[3-[9-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]phenyl]propanoic acid

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Chemical information

Composition
Formula: C19H21N4O9P / Number of atoms: 54 / Formula weight: 480.365 / Formal charge: 0
Others

7c6b

Type: non-polymer / PDB classification: HETAIN / Three letter code: K2R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7C6B
History
Create componentMay 25, 2020
Initial releaseNov 25, 2020
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 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c2ncnc3c4cccc(CCC(O)=O)c4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)c2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O)O)O)O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c2ncnc3c4cccc(CCC(O)=O)c4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)c2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C19H21N4O9P/c24-13(25)5-4-10-2-1-3-11(6-10)14-15-18(21-8-20-14)23(9-22-15)19-17(27)16(26)12(32-19)7-31-33(28,29)30/h1-3,6,8-9,12,16-17,19,26-27H,4-5,7H2,(H,24,25)(H2,28,29,30)/t12-,16-,17-,19-/m1/s1

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InChIKey

InChI 1.03OPBOIJBNPKQEFR-MYFFOXHASA-N

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PDB entries

Showing all 1 items

PDB-7c6b:
Crystal structure of Ago2 MID domain in complex with 6-(3-(2-carboxyethyl)phenyl)purine riboside monophosphate

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