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- ChemComp-RYA: (7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimet... -

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Basic information

EntryDatabase: PDB chemical components / ID: RYA
NameName: (7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimethyl-8-prop-2-ynyl-7~{H}-pteridin-6-one

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Chemical information

Composition
Formula: C17H15F2N5O2 / Number of atoms: 41 / Formula weight: 359.33 / Formal charge: 0
Others

6vzh

Type: non-polymer / PDB classification: HETAIN / Three letter code: RYA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VZH
History
Create componentMar 2, 2020
Initial releaseMar 11, 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 3.385C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O
OpenEye OEToolkits 2.0.7CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O
OpenEye OEToolkits 2.0.7C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)C

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InChI

InChI 1.03InChI=1S/C17H15F2N5O2/c1-4-5-24-9(2)16(26)23(3)13-8-20-17(22-15(13)24)21-10-6-11(18)14(25)12(19)7-10/h1,6-9,25H,5H2,2-3H3,(H,20,21,22)/t9-/m1/s1

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InChIKey

InChI 1.03DYKLQWQETZOVEI-SECBINFHSA-N

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PDB entries

Showing all 1 items

PDB-6vzh:
Structure of Human Vaccinia-related Kinase 1 (VRK1) Bound to LDSM311

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