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- ChemComp-LHZ: (6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: LHZ
NameName: (6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
Synonyms: AZD0364

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Chemical information

Composition
Formula: C24H24F2N8O2 / Number of atoms: 60 / Formula weight: 494.497 / Formal charge: 0
Others

6slg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LHZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SLG
History
Create componentAug 19, 2019
Initial releaseNov 20, 2019
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChemicalBook / DrugBank / 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

CACTVS 3.385COC[CH]1Cn2cc(nc2C(=O)N1Cc3ccc(F)c(F)c3)c4nc(Nc5ccnn5C)ncc4C
OpenEye OEToolkits 2.0.7Cc1cnc(nc1c2cn3c(n2)C(=O)N(C(C3)COC)Cc4ccc(c(c4)F)F)Nc5ccnn5C

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SMILES CANONICAL

CACTVS 3.385COC[C@H]1Cn2cc(nc2C(=O)N1Cc3ccc(F)c(F)c3)c4nc(Nc5ccnn5C)ncc4C
OpenEye OEToolkits 2.0.7Cc1cnc(nc1c2cn3c(n2)C(=O)N([C@H](C3)COC)Cc4ccc(c(c4)F)F)Nc5ccnn5C

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InChI

InChI 1.03InChI=1S/C24H24F2N8O2/c1-14-9-27-24(30-20-6-7-28-32(20)2)31-21(14)19-12-33-11-16(13-36-3)34(23(35)22(33)29-19)10-15-4-5-17(25)18(26)8-15/h4-9,12,16H,10-11,13H2,1-3H3,(H,27,30,31)/t16-/m1/s1

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InChIKey

InChI 1.03HVIGNZUDBVLTLU-MRXNPFEDSA-N

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PDB entries

Showing all 1 items

PDB-6slg:
HUMAN ERK2 WITH ERK1/2 INHIBITOR, AZD0364.

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