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- ChemComp-G2W: 3-[[4-[3-(4-fluoranyl-2-methyl-phenoxy)azetidin-1-yl]pyrimidin-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: G2W
NameName: 3-[[4-[3-(4-fluoranyl-2-methyl-phenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-~{N}-methyl-benzamide

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Chemical information

Composition
Formula: C22H22FN5O2 / Number of atoms: 52 / Formula weight: 407.441 / Formal charge: 0
Others

7xmf

Type: non-polymer / PDB classification: HETAIN / Three letter code: G2W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XMF
History
Create componentMay 3, 2022
Initial releaseNov 30, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 3.385CNC(=O)c1cccc(Nc2nccc(n2)N3CC(C3)Oc4ccc(F)cc4C)c1
OpenEye OEToolkits 2.0.7Cc1cc(ccc1OC2CN(C2)c3ccnc(n3)Nc4cccc(c4)C(=O)NC)F

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cccc(Nc2nccc(n2)N3CC(C3)Oc4ccc(F)cc4C)c1
OpenEye OEToolkits 2.0.7Cc1cc(ccc1OC2CN(C2)c3ccnc(n3)Nc4cccc(c4)C(=O)NC)F

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InChI

InChI 1.03InChI=1S/C22H22FN5O2/c1-14-10-16(23)6-7-19(14)30-18-12-28(13-18)20-8-9-25-22(27-20)26-17-5-3-4-15(11-17)21(29)24-2/h3-11,18H,12-13H2,1-2H3,(H,24,29)(H,25,26,27)

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InChIKey

InChI 1.03MFAKJGXMORSMIX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7xmf:
Cryo-EM structure of human NaV1.7/beta1/beta2-Nav1.7-IN2

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