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- ChemComp-F1N: N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: F1N
NameName: N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide
Synonyms: N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide

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Chemical information

Composition
Formula: C25H34ClN3O6S / Number of atoms: 70 / Formula weight: 540.072 / Formal charge: 0
Others

2zjn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F1N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZJN
History
Create componentMar 23, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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

ACDLabs 10.04O=S(=O)(N)c3ccc(OCC(=O)NC2CCN(Cc1c(OC(C)C)c(OC)cc(Cl)c1)CC2)c(c3)C
CACTVS 3.341COc1cc(Cl)cc(CN2CCC(CC2)NC(=O)COc3ccc(cc3C)[S](N)(=O)=O)c1OC(C)C
OpenEye OEToolkits 1.5.0Cc1cc(ccc1OCC(=O)NC2CCN(CC2)Cc3cc(cc(c3OC(C)C)OC)Cl)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.341COc1cc(Cl)cc(CN2CCC(CC2)NC(=O)COc3ccc(cc3C)[S](N)(=O)=O)c1OC(C)C
OpenEye OEToolkits 1.5.0Cc1cc(ccc1OCC(=O)NC2CCN(CC2)Cc3cc(cc(c3OC(C)C)OC)Cl)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C25H34ClN3O6S/c1-16(2)35-25-18(12-19(26)13-23(25)33-4)14-29-9-7-20(8-10-29)28-24(30)15-34-22-6-5-21(11-17(22)3)36(27,31)32/h5-6,11-13,16,20H,7-10,14-15H2,1-4H3,(H,28,30)(H2,27,31,32)

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InChIKey

InChI 1.03IWMCULWPLNDDNK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide
OpenEye OEToolkits 1.5.0N-[1-[(5-chloro-3-methoxy-2-propan-2-yloxy-phenyl)methyl]piperidin-4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)ethanamide

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PDB entries

Showing all 1 items

PDB-2zjn:
Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide

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