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- ChemComp-4QA: 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4QA
NameName: 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one

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Chemical information

Composition
Formula: C29H37FN4O2 / Number of atoms: 73 / Formula weight: 492.628 / Formal charge: 0
Others

4zpe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4QA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZPE
History
Create componentMay 8, 2015
Initial releaseAug 5, 2015
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 12.01C24(CCN(Cc1cc(ccc1)OC(C)C)CC2)C(NC3CCCCC3)=NC(N4c5cccc(c5)F)=O
CACTVS 3.385CC(C)Oc1cccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)c1
OpenEye OEToolkits 1.9.2CC(C)Oc1cccc(c1)CN2CCC3(CC2)C(=NC(=O)N3c4cccc(c4)F)NC5CCCCC5

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1cccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)c1
OpenEye OEToolkits 1.9.2CC(C)Oc1cccc(c1)CN2CCC3(CC2)C(=NC(=O)N3c4cccc(c4)F)NC5CCCCC5

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InChI

InChI 1.03InChI=1S/C29H37FN4O2/c1-21(2)36-26-13-6-8-22(18-26)20-33-16-14-29(15-17-33)27(31-24-10-4-3-5-11-24)32-28(35)34(29)25-12-7-9-23(30)19-25/h6-9,12-13,18-19,21,24H,3-5,10-11,14-17,20H2,1-2H3,(H,31,32,35)

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InChIKey

InChI 1.03KZMSAJWZLCSCQP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
OpenEye OEToolkits 1.9.24-(cyclohexylamino)-1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one

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PDB entries

Showing all 1 items

PDB-4zpe:
BACE1 in complex with 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-(3-isopropoxybenzyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one

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