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- ChemComp-LH0: ~{N}-[5-[2-[2,6-bis(chloranyl)phenyl]-5-[bis(fluoranyl)methyl]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: LH0
NameName: ~{N}-[5-[2-[2,6-bis(chloranyl)phenyl]-5-[bis(fluoranyl)methyl]pyrazol-3-yl]-1,3-thiazol-2-yl]-2-methyl-propanamide

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Chemical information

Composition
Formula: C17H14Cl2F2N4OS / Number of atoms: 41 / Formula weight: 431.287 / Formal charge: 0
Others

8aau

Type: non-polymer / PDB classification: HETAIN / Three letter code: LH0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AAU
History
Create componentJul 5, 2022
Initial releaseAug 10, 2022
Modify descriptorAug 22, 2022
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 3.385CC(C)C(=O)Nc1sc(cn1)c2cc(nn2c3c(Cl)cccc3Cl)C(F)F
OpenEye OEToolkits 2.0.7CC(C)C(=O)Nc1ncc(s1)c2cc(nn2c3c(cccc3Cl)Cl)C(F)F

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SMILES CANONICAL

CACTVS 3.385CC(C)C(=O)Nc1sc(cn1)c2cc(nn2c3c(Cl)cccc3Cl)C(F)F
OpenEye OEToolkits 2.0.7CC(C)C(=O)Nc1ncc(s1)c2cc(nn2c3c(cccc3Cl)Cl)C(F)F

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InChI

InChI 1.06InChI=1S/C17H14Cl2F2N4OS/c1-8(2)16(26)23-17-22-7-13(27-17)12-6-11(15(20)21)24-25(12)14-9(18)4-3-5-10(14)19/h3-8,15H,1-2H3,(H,22,23,26)

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InChIKey

InChI 1.06IVUGBSGLHRJSSP-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-8aau:
LIM Domain Kinase 1 (LIMK1) bound to LIMKi3

PDB-8wsw:
The Crystal Structure of LIMK2a from Biortus

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