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- ChemComp-779: 1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: 779
NameName: 1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phenylurea

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Chemical information

Composition
Formula: C26H39N5O2 / Number of atoms: 72 / Formula weight: 453.62 / Formal charge: 0
Others

4r93

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 779 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R93
History
Create componentSep 8, 2014
Initial releaseNov 5, 2014
Other modificationMay 27, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01O=C1N(C(=[N@H])NC1(CC3CCCC(NC(=O)Nc2ccccc2)C3)CCC4CCCCC4)C
CACTVS 3.385CN1C(=N)N[C](CCC2CCCCC2)(C[CH]3CCC[CH](C3)NC(=O)Nc4ccccc4)C1=O
OpenEye OEToolkits 1.7.6CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCCC(C3)NC(=O)Nc4ccccc4

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SMILES CANONICAL

CACTVS 3.385CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCC[C@H](C3)NC(=O)Nc4ccccc4)C1=O
OpenEye OEToolkits 1.7.6[H]/N=C/1\N[C@](C(=O)N1C)(CCC2CCCCC2)C[C@H]3CCC[C@H](C3)NC(=O)Nc4ccccc4

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InChI

InChI 1.03InChI=1S/C26H39N5O2/c1-31-23(32)26(30-24(31)27,16-15-19-9-4-2-5-10-19)18-20-11-8-14-22(17-20)29-25(33)28-21-12-6-3-7-13-21/h3,6-7,12-13,19-20,22H,2,4-5,8-11,14-18H2,1H3,(H2,27,30)(H2,28,29,33)/t20-,22+,26+/m0/s1

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InChIKey

InChI 1.03CVMRAJSOLFSMNH-UNIVCBNLSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phenylurea
OpenEye OEToolkits 1.7.61-[(1R,3S)-3-[[(4R)-2-azanylidene-4-(2-cyclohexylethyl)-1-methyl-5-oxidanylidene-imidazolidin-4-yl]methyl]cyclohexyl]-3-phenyl-urea

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PDB entries

Showing all 1 items

PDB-4r93:
BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-1-methyl-5-oxo-4-(((1S,3R)-3-(3-phenylureido)cyclohexyl)methyl)imidazolidin-2-iminium

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