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- ChemComp-9M2: 1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9M2
NameName: 1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine

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Chemical information

Composition
Formula: C24H28FN5O / Number of atoms: 59 / Formula weight: 421.51 / Formal charge: 0
Others

5o6h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9M2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O6H
History
Create componentJun 6, 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)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C
OpenEye OEToolkits 2.0.6Cc1c(c(n(n1)C)C)CCOc2cc(ccc2c3ccc4c(c3)c([nH]n4)CN(C)C)F

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SMILES CANONICAL

CACTVS 3.385CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C
OpenEye OEToolkits 2.0.6Cc1c(c(n(n1)C)C)CCOc2cc(ccc2c3ccc4c(c3)c([nH]n4)CN(C)C)F

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InChI

InChI 1.03InChI=1S/C24H28FN5O/c1-15-19(16(2)30(5)28-15)10-11-31-24-13-18(25)7-8-20(24)17-6-9-22-21(12-17)23(27-26-22)14-29(3)4/h6-9,12-13H,10-11,14H2,1-5H3,(H,26,27)

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InChIKey

InChI 1.03CGEINWMYWNHNPM-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-5o6h:
Human NMT1 in complex with myristoyl-CoA and inhibitor IMP-917

PDB-6tw5:
Plasmodium vivax N-myristoyltransferase with bound indazole inhibitor IMP-917

PDB-6tw8:
Leishmania major N-myristoyltransferase in complex with indazole inhibitor IMP-917

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