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- ChemComp-G4I: (1~{Z})-~{N}-[2-methyl-3-[(~{E})-[6-[4-[[4-(trifluoromethyloxy)ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: G4I
NameName: (1~{Z})-~{N}-[2-methyl-3-[(~{E})-[6-[4-[[4-(trifluoromethyloxy)phenyl]methoxy]piperidin-1-yl]-1~{H}-1,3,5-triazin-2-ylidene]amino]phenyl]ethanimidic acid

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Chemical information

Composition
Formula: C25H27F3N6O3 / Number of atoms: 64 / Formula weight: 516.515 / Formal charge: 0
Others

7xmg

Type: non-polymer / PDB classification: HETAIN / Three letter code: G4I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XMG
History
Create componentMay 3, 2022
Initial releaseNov 30, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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 3.385CC(O)=Nc1cccc(N=C2NC(=NC=N2)N3CCC(CC3)OCc4ccc(OC(F)(F)F)cc4)c1C
OpenEye OEToolkits 2.0.7Cc1c(cccc1N=C(C)O)N=C2NC(=NC=N2)N3CCC(CC3)OCc4ccc(cc4)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CC(O)=Nc1cccc(N=C2NC(=NC=N2)N3CCC(CC3)OCc4ccc(OC(F)(F)F)cc4)c1C
OpenEye OEToolkits 2.0.7Cc1c(cccc1/N=C(/C)\O)/N=C/2\NC(=NC=N2)N3CCC(CC3)OCc4ccc(cc4)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C25H27F3N6O3/c1-16-21(31-17(2)35)4-3-5-22(16)32-23-29-15-30-24(33-23)34-12-10-19(11-13-34)36-14-18-6-8-20(9-7-18)37-25(26,27)28/h3-9,15,19H,10-14H2,1-2H3,(H,31,35)(H,29,30,32,33)

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InChIKey

InChI 1.03QLKAFHZJICDACE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7xmg:
Cryo-EM structure of human NaV1.7/beta1/beta2-TCN-1752

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