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- ChemComp-B8Z: ~{N}-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[(4-fluoranylphenoxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: B8Z
NameName: ~{N}-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[(4-fluoranylphenoxy)methyl]-1,3-thiazole-4-carboxamide

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Chemical information

Composition
Formula: C20H16FN3O4S2 / Number of atoms: 46 / Formula weight: 445.487 / Formal charge: 0
Others

7xc1

Type: non-polymer / PDB classification: HETAIN / Three letter code: B8Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XC1
History
Create componentMar 26, 2022
Initial releaseMar 22, 2023
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385COc1cc2sc(NC(=O)c3csc(COc4ccc(F)cc4)n3)nc2cc1OC
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)sc(n2)NC(=O)c3csc(n3)COc4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.385COc1cc2sc(NC(=O)c3csc(COc4ccc(F)cc4)n3)nc2cc1OC
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)sc(n2)NC(=O)c3csc(n3)COc4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C20H16FN3O4S2/c1-26-15-7-13-17(8-16(15)27-2)30-20(23-13)24-19(25)14-10-29-18(22-14)9-28-12-5-3-11(21)4-6-12/h3-8,10H,9H2,1-2H3,(H,23,24,25)

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InChIKey

InChI 1.03PCKXVDUIUFNAJD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7xc1:
Crystal structure of ERK2 with an allosteric inhibitor 3

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