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- ChemComp-3KW: (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(qui... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3KW
NameName: (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one

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Chemical information

Composition
Formula: C28H39N5O / Number of atoms: 73 / Formula weight: 461.642 / Formal charge: 0
Others

4r95

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3KW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R95
History
Create componentSep 8, 2014
Initial releaseNov 5, 2014
Other modificationJun 27, 2020
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 12.01O=C1N(C(=[N@H])NC1(CC4CCCC(Nc2nc3c(cc2)cccc3)C4)CCC5CCCCC5)C
CACTVS 3.385CN1C(=N)N[C](CCC2CCCCC2)(C[CH]3CCC[CH](C3)Nc4ccc5ccccc5n4)C1=O
OpenEye OEToolkits 1.7.6CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCCC(C3)Nc4ccc5ccccc5n4

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SMILES CANONICAL

CACTVS 3.385CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCC[C@H](C3)Nc4ccc5ccccc5n4)C1=O
OpenEye OEToolkits 1.7.6[H]/N=C/1\N[C@](C(=O)N1C)(CCC2CCCCC2)C[C@H]3CCC[C@H](C3)Nc4ccc5ccccc5n4

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InChI

InChI 1.03InChI=1S/C28H39N5O/c1-33-26(34)28(32-27(33)29,17-16-20-8-3-2-4-9-20)19-21-10-7-12-23(18-21)30-25-15-14-22-11-5-6-13-24(22)31-25/h5-6,11,13-15,20-21,23H,2-4,7-10,12,16-19H2,1H3,(H2,29,32)(H,30,31)/t21-,23+,28+/m0/s1

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InChIKey

InChI 1.03XBQKWFZOPAEITA-TWLCBMPQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one
OpenEye OEToolkits 1.7.6(5R)-2-azanylidene-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl]imidazolidin-4-one

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PDB entries

Showing all 1 items

PDB-4r95:
BACE-1 in complex with 2-(((1R,3S)-3-(((R)-4-(2-cyclohexylethyl)-2-iminio-1-methyl-5-oxoimidazolidin-4-yl)methyl)cyclohexyl)amino)quinolin-1-ium

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