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- ChemComp-JSN: (6~{S})-6-[2,4-bis(fluoranyl)phenyl]-~{N},~{N},4-trimethyl-2-oxid... -

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Basic information

EntryDatabase: PDB chemical components / ID: JSN
NameName: (6~{S})-6-[2,4-bis(fluoranyl)phenyl]-~{N},~{N},4-trimethyl-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-5-carboxamide

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Chemical information

Composition
Formula: C14H15F2N3O2 / Number of atoms: 36 / Formula weight: 295.285 / Formal charge: 0
Others

6r4b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JSN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R4B
History
Create componentMar 22, 2019
Initial releaseMay 8, 2019
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 3.385CN(C)C(=O)[CH]1[CH](NC(=O)N=C1C)c2ccc(F)cc2F
OpenEye OEToolkits 2.0.7CC1=NC(=O)NC(C1C(=O)N(C)C)c2ccc(cc2F)F

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)[C@H]1[C@H](NC(=O)N=C1C)c2ccc(F)cc2F
OpenEye OEToolkits 2.0.7CC1=NC(=O)N[C@@H](C1C(=O)N(C)C)c2ccc(cc2F)F

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InChI

InChI 1.03InChI=1S/C14H15F2N3O2/c1-7-11(13(20)19(2)3)12(18-14(21)17-7)9-5-4-8(15)6-10(9)16/h4-6,11-12H,1-3H3,(H,18,21)/t11-,12-/m1/s1

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InChIKey

InChI 1.03MEHFDOJZBVYYGY-VXGBXAGGSA-N

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PDB entries

Showing all 1 items

PDB-6r4b:
Aurora-A in complex with shape-diverse fragment 56

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