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- ChemComp-NZE: [(5-{4-fluoro-2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-1H-indazol-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: NZE
NameName: [(5-{4-fluoro-2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-1H-indazol-3-yl)methyl]dimethylamine
Synonyms: 1-[5-[4-fluoranyl-2-(2-imidazol-1-ylethoxy)phenyl]-1~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine

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Chemical information

Composition
Formula: C21H22FN5O / Number of atoms: 50 / Formula weight: 379.431 / Formal charge: 0
Others

6tw6

Type: non-polymer / PDB classification: HETAIN / Three letter code: NZE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TW6
History
Create componentJan 13, 2020
Modify synonymsJun 5, 2020
Initial releaseJul 21, 2021
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)Cc1n[nH]c2ccc(cc12)c3ccc(F)cc3OCCn4ccnc4
OpenEye OEToolkits 2.0.7CN(C)Cc1c2cc(ccc2[nH]n1)c3ccc(cc3OCCn4ccnc4)F

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SMILES CANONICAL

CACTVS 3.385CN(C)Cc1n[nH]c2ccc(cc12)c3ccc(F)cc3OCCn4ccnc4
OpenEye OEToolkits 2.0.7CN(C)Cc1c2cc(ccc2[nH]n1)c3ccc(cc3OCCn4ccnc4)F

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InChI

InChI 1.03InChI=1S/C21H22FN5O/c1-26(2)13-20-18-11-15(3-6-19(18)24-25-20)17-5-4-16(22)12-21(17)28-10-9-27-8-7-23-14-27/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,24,25)

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InChIKey

InChI 1.03YRWJVRAKMIULHA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tw6:
Plasmodium vivax N-myristoyltransferase with bound indazole inhibitor IMP-923

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