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- ChemComp-8J6: 4-(3-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-thia... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8J6
NameName: 4-(3-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-thiazol-2-amine

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Chemical information

Composition
Formula: C24H29N3S / Number of atoms: 57 / Formula weight: 391.572 / Formal charge: 0
Others

5xzr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8J6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XZR
History
Create componentJul 14, 2017
Initial releaseDec 13, 2017
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 3.385CC1(C)CC(CC(C)(C)N1)Nc2scc(n2)c3cccc(c3)c4ccccc4
OpenEye OEToolkits 2.0.6CC1(CC(CC(N1)(C)C)Nc2nc(cs2)c3cccc(c3)c4ccccc4)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)CC(CC(C)(C)N1)Nc2scc(n2)c3cccc(c3)c4ccccc4
OpenEye OEToolkits 2.0.6CC1(CC(CC(N1)(C)C)Nc2nc(cs2)c3cccc(c3)c4ccccc4)C

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InChI

InChI 1.03InChI=1S/C24H29N3S/c1-23(2)14-20(15-24(3,4)27-23)25-22-26-21(16-28-22)19-12-8-11-18(13-19)17-9-6-5-7-10-17/h5-13,16,20,27H,14-15H2,1-4H3,(H,25,26)

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InChIKey

InChI 1.03SFPHCJXSQMJICI-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-(3-phenylphenyl)-~{N}-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-thiazol-2-amine

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PDB entries

Showing all 1 items

PDB-5xzr:
The atomic structure of SHP2 E76A mutant in complex with allosteric inhibitor 9b

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