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- ChemComp-KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: KR4
NameName: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol

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Chemical information

Composition
Formula: C19H19ClN4O / Number of atoms: 44 / Formula weight: 354.833 / Formal charge: 0
Others

6nji

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KR4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NJI
History
Create componentJan 8, 2019
Initial releaseMay 8, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01c2(nc(CC)nc(c1cc(Cl)ccc1)n2)Nc3ccc(cc3)CCO
CACTVS 3.385CCc1nc(Nc2ccc(CCO)cc2)nc(n1)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.6CCc1nc(nc(n1)Nc2ccc(cc2)CCO)c3cccc(c3)Cl

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SMILES CANONICAL

CACTVS 3.385CCc1nc(Nc2ccc(CCO)cc2)nc(n1)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.6CCc1nc(nc(n1)Nc2ccc(cc2)CCO)c3cccc(c3)Cl

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InChI

InChI 1.03InChI=1S/C19H19ClN4O/c1-2-17-22-18(14-4-3-5-15(20)12-14)24-19(23-17)21-16-8-6-13(7-9-16)10-11-25/h3-9,12,25H,2,10-11H2,1H3,(H,21,22,23,24)

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InChIKey

InChI 1.03WKMVCRJLJVVRHA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol
OpenEye OEToolkits 2.0.62-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]ethanol

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PDB entries

Showing all 1 items

PDB-6nji:
Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-49

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