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- ChemComp-T70: PF-05089771 -

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Basic information

EntryDatabase: PDB chemical components / ID: T70
NameName: pf-05089771
Synonyms: 4-[2-(5-azanyl-1~{H}-pyrazol-4-yl)-4-chloranyl-phenoxy]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide

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Chemical information

Composition
Formula: C18H12Cl2FN5O3S2 / Number of atoms: 43 / Formula weight: 500.354 / Formal charge: 0
Others

8i5g

Type: non-polymer / PDB classification: HETAIN / Three letter code: T70 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8I5G
History
Create componentApr 20, 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 3.385Nc1[nH]ncc1c2cc(Cl)ccc2Oc3cc(F)c(cc3Cl)[S](=O)(=O)Nc4cscn4
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)c2cn[nH]c2N)Oc3cc(c(cc3Cl)S(=O)(=O)Nc4cscn4)F

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SMILES CANONICAL

CACTVS 3.385Nc1[nH]ncc1c2cc(Cl)ccc2Oc3cc(F)c(cc3Cl)[S](=O)(=O)Nc4cscn4
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)c2cn[nH]c2N)Oc3cc(c(cc3Cl)S(=O)(=O)Nc4cscn4)F

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InChI

InChI 1.06InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25)

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InChIKey

InChI 1.06ZYSCOUXLBXGGIM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8i5g:
Structure of human Nav1.7 in complex with PF-05089771

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