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- ChemComp-6HR: 3-{2-[(2',6-dimethyl[1,1'-biphenyl]-3-yl)amino]-1,3-thiazol-4-yl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6HR
NameName: 3-{2-[(2',6-dimethyl[1,1'-biphenyl]-3-yl)amino]-1,3-thiazol-4-yl}propan-1-ol

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Chemical information

Composition
Formula: C20H22N2OS / Number of atoms: 46 / Formula weight: 338.466 / Formal charge: 0
Others

5jat

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6HR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JAT
History
Create componentApr 12, 2016
Initial releaseMay 25, 2016
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

ACDLabs 12.01Cc1ccccc1c2c(ccc(c2)Nc3nc(CCCO)cs3)C
CACTVS 3.385Cc1ccccc1c2cc(Nc3scc(CCCO)n3)ccc2C
OpenEye OEToolkits 2.0.4Cc1ccccc1c2cc(ccc2C)Nc3nc(cs3)CCCO

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SMILES CANONICAL

CACTVS 3.385Cc1ccccc1c2cc(Nc3scc(CCCO)n3)ccc2C
OpenEye OEToolkits 2.0.4Cc1ccccc1c2cc(ccc2C)Nc3nc(cs3)CCCO

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InChI

InChI 1.03InChI=1S/C20H22N2OS/c1-14-6-3-4-8-18(14)19-12-16(10-9-15(19)2)21-20-22-17(13-24-20)7-5-11-23/h3-4,6,8-10,12-13,23H,5,7,11H2,1-2H3,(H,21,22)

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InChIKey

InChI 1.03KHYLEUBWCWVZDG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{2-[(2',6-dimethyl[1,1'-biphenyl]-3-yl)amino]-1,3-thiazol-4-yl}propan-1-ol
OpenEye OEToolkits 2.0.43-[2-[[4-methyl-3-(2-methylphenyl)phenyl]amino]-1,3-thiazol-4-yl]propan-1-ol

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PDB entries

Showing all 1 items

PDB-5jat:
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening

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