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- ChemComp-9M8: 1-[5-[3-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9M8
NameName: 1-[5-[3-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine

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Chemical information

Composition
Formula: C25H30FN5O / Number of atoms: 62 / Formula weight: 435.537 / Formal charge: 0
Others

5o6j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9M8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O6J
History
Create componentJun 7, 2017
Initial releaseMay 16, 2018
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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)Cc1nn(C)c2ccc(cc12)c3cccc(F)c3OCCc4c(C)nn(C)c4C
OpenEye OEToolkits 2.0.6Cc1c(c(n(n1)C)C)CCOc2c(cccc2F)c3ccc4c(c3)c(nn4C)CN(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)Cc1nn(C)c2ccc(cc12)c3cccc(F)c3OCCc4c(C)nn(C)c4C
OpenEye OEToolkits 2.0.6Cc1c(c(n(n1)C)C)CCOc2c(cccc2F)c3ccc4c(c3)c(nn4C)CN(C)C

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InChI

InChI 1.03InChI=1S/C25H30FN5O/c1-16-19(17(2)30(5)27-16)12-13-32-25-20(8-7-9-22(25)26)18-10-11-24-21(14-18)23(15-29(3)4)28-31(24)6/h7-11,14H,12-13,15H2,1-6H3

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InChIKey

InChI 1.03FFXNXGVLQXOGME-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-[5-[3-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine

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PDB entries

Showing all 1 items

PDB-5o6j:
Human NMT1 in complex with myristoyl-CoA and inhibitor IMP-1031

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