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- ChemComp-FBY: (7R)-5-butyl-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: FBY
NameName: (7R)-5-butyl-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-7,8-dihydropteridin-6(5H)-one

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Chemical information

Composition
Formula: C18H21F2N5O2 / Number of atoms: 48 / Formula weight: 377.388 / Formal charge: 0
Others

6csw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FBY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CSW
History
Create componentMar 22, 2018
Initial releaseApr 4, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01c3(F)cc(Nc1nc2c(cn1)N(C(=O)C(C)N2C)CCCC)cc(c3O)F
CACTVS 3.385CCCCN1C(=O)[CH](C)N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc12
OpenEye OEToolkits 2.0.6CCCCN1c2cnc(nc2N(C(C1=O)C)C)Nc3cc(c(c(c3)F)O)F

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SMILES CANONICAL

CACTVS 3.385CCCCN1C(=O)[C@@H](C)N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc12
OpenEye OEToolkits 2.0.6CCCCN1c2cnc(nc2N([C@@H](C1=O)C)C)Nc3cc(c(c(c3)F)O)F

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InChI

InChI 1.03InChI=1S/C18H21F2N5O2/c1-4-5-6-25-14-9-21-18(23-16(14)24(3)10(2)17(25)27)22-11-7-12(19)15(26)13(20)8-11/h7-10,26H,4-6H2,1-3H3,(H,21,22,23)/t10-/m1/s1

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InChIKey

InChI 1.03IQHUYDHFNRXPGH-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(7R)-5-butyl-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits 2.0.6(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5-butyl-7,8-dimethyl-7~{H}-pteridin-6-one

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PDB entries

Showing all 1 items

PDB-6csw:
Crystal Structure of the Human vaccinia-related kinase bound to a N-methyl-N-propyl-dihydropteridine inhibitor

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