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

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Basic information

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

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Chemical information

Composition
Formula: C23H23FN4O / Number of atoms: 52 / Formula weight: 390.453 / Formal charge: 0
Others

6tw7

Type: non-polymer / PDB classification: HETAIN / Three letter code: NZB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TW7
History
Create componentJan 13, 2020
Modify synonymsMar 13, 2021
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)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4cccnc4
OpenEye OEToolkits 2.0.7CN(C)Cc1c2cc(ccc2n[nH]1)c3ccc(cc3OCCc4cccnc4)F

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SMILES CANONICAL

CACTVS 3.385CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4cccnc4
OpenEye OEToolkits 2.0.7CN(C)Cc1c2cc(ccc2n[nH]1)c3ccc(cc3OCCc4cccnc4)F

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InChI

InChI 1.03InChI=1S/C23H23FN4O/c1-28(2)15-22-20-12-17(5-8-21(20)26-27-22)19-7-6-18(24)13-23(19)29-11-9-16-4-3-10-25-14-16/h3-8,10,12-14H,9,11,15H2,1-2H3,(H,26,27)

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InChIKey

InChI 1.03RNWBRNZKOWMEPZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tw7:
Leishmania major N-myristoyltransferase in complex with indazole inhibitor IMP-918

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