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- ChemComp-5QU: (2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5QU
NameName: (2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine

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Chemical information

Composition
Formula: C19H19F2N5OS / Number of atoms: 47 / Formula weight: 403.449 / Formal charge: 0
Others

5enm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5QU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ENM
History
Create componentNov 11, 2015
Initial releaseOct 5, 2016
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 3.385Cc1onc(C)c1[CH]2C[CH](N[CH](N)S2)c3cc(c(F)cc3F)c4cncnc4
OpenEye OEToolkits 2.0.4Cc1c(c(on1)C)C2CC(NC(S2)N)c3cc(c(cc3F)F)c4cncnc4

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SMILES CANONICAL

CACTVS 3.385Cc1onc(C)c1[C@@H]2C[C@H](N[C@@H](N)S2)c3cc(c(F)cc3F)c4cncnc4
OpenEye OEToolkits 2.0.4Cc1c(c(on1)C)[C@@H]2C[C@H](N[C@H](S2)N)c3cc(c(cc3F)F)c4cncnc4

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InChI

InChI 1.03InChI=1S/C19H19F2N5OS/c1-9-18(10(2)27-26-9)17-5-16(25-19(22)28-17)13-3-12(14(20)4-15(13)21)11-6-23-8-24-7-11/h3-4,6-8,16-17,19,25H,5,22H2,1-2H3/t16-,17-,19+/m0/s1

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InChIKey

InChI 1.03QXXCXVMLHLDXDN-JENIJYKNSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine

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PDB entries

Showing all 1 items

PDB-5enm:
Compound 10

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