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- ChemComp-TB4: Vixotrigine -

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Basic information

EntryDatabase: PDB chemical components / ID: TB4
NameName: Vixotrigine
Synonyms: (2~{S},5~{R})-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C18H19FN2O2 / Number of atoms: 42 / Formula weight: 314.354 / Formal charge: 0
Others

8i5y

Type: non-polymer / PDB classification: HETAIN / Three letter code: TB4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8I5Y
History
Create componentApr 21, 2023
Initial releaseJun 14, 2023
Modify nameNov 1, 2023
Modify synonymsNov 1, 2023
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 3.385NC(=O)[CH]1CC[CH](N1)c2ccc(OCc3ccccc3F)cc2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)COc2ccc(cc2)C3CCC(N3)C(=O)N)F

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SMILES CANONICAL

CACTVS 3.385NC(=O)[C@@H]1CC[C@@H](N1)c2ccc(OCc3ccccc3F)cc2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)COc2ccc(cc2)[C@H]3CC[C@H](N3)C(=O)N)F

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InChI

InChI 1.06InChI=1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/t16-,17+/m1/s1

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InChIKey

InChI 1.06JESCETIFNOFKEU-SJORKVTESA-N

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PDB entries

Showing all 1 items

PDB-8i5y:
Structure of human Nav1.7 in complex with vixotrigine

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