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- ChemComp-9MF: methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]-2,6-dimeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9MF
NameName: methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]-2,6-dimethyl-phenyl]carbamate
Synonyms: HN37

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Chemical information

Composition
Formula: C20H21FN2O2 / Number of atoms: 46 / Formula weight: 340.391 / Formal charge: 0
Others

8izy

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9MF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8IZY
History
Create componentApr 12, 2023
Initial releaseNov 29, 2023
External linksUniChem / ChemSpider / ChEMBL / 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 3.385COC(=O)Nc1c(C)cc(cc1C)N(CC#C)Cc2ccc(F)cc2
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1NC(=O)OC)C)N(CC#C)Cc2ccc(cc2)F

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SMILES CANONICAL

CACTVS 3.385COC(=O)Nc1c(C)cc(cc1C)N(CC#C)Cc2ccc(F)cc2
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1NC(=O)OC)C)N(CC#C)Cc2ccc(cc2)F

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InChI

InChI 1.06InChI=1S/C20H21FN2O2/c1-5-10-23(13-16-6-8-17(21)9-7-16)18-11-14(2)19(15(3)12-18)22-20(24)25-4/h1,6-9,11-12H,10,13H2,2-4H3,(H,22,24)

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InChIKey

InChI 1.06HXUBJZRAVCPBRH-UHFFFAOYSA-N

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PDB entries

Showing all 5 items

PDB-8izy:
Human KCNQ2-CaM in complex with HN37

PDB-8j04:
Human KCNQ2-CaM-HN37 complex in the presence of PIP2

PDB-8w4u:
human KCNQ2-CaM in complex with PIP2 and HN37

PDB-9lj1:
Human KCNQ5-CaM-PIP2-HN37 complex in a closed conformation.

PDB-9lj5:
Human KCNQ5-CaM-PIP2-HN37 complex in an open conformation.

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