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- ChemComp-X17: (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: X17
NameName: (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one

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Chemical information

Composition
Formula: C22H29N3O2 / Number of atoms: 56 / Formula weight: 367.485 / Formal charge: 0
Others

3ine

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X17 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3INE
History
Create componentAug 21, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem_TPharma / 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 11.02O=C1N(C(=NC1(c2ccc(OC)c(c2)C)C53CC4CC(CC(C3)C4)C5)N)C
CACTVS 3.352COc1ccc(cc1C)[C]2(N=C(N)N(C)C2=O)[C]34CC5[CH2][CH](C[CH]([CH2]5)C3)C4
OpenEye OEToolkits 1.7.0Cc1cc(ccc1OC)C2(C(=O)N(C(=N2)N)C)C34CC5CC(C3)CC(C5)C4

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SMILES CANONICAL

CACTVS 3.352COc1ccc(cc1C)[C@@]2(N=C(N)N(C)C2=O)[C@@]34CC5[CH2][CH](C[CH]([CH2]5)C3)C4
OpenEye OEToolkits 1.7.0Cc1cc(ccc1OC)[C@]2(C(=O)N(C(=N2)N)C)C34CC5CC(C3)CC(C5)C4

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InChI

InChI 1.03InChI=1S/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14-,15+,16-,21-,22-/m0/s1

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InChIKey

InChI 1.03HZIOSWLCMNAEBB-HJBSZYCQSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one
OpenEye OEToolkits 1.6.1(5S)-5-(1-adamantyl)-2-azanyl-5-(4-methoxy-3-methyl-phenyl)-3-methyl-imidazol-4-one

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PDB entries

Showing all 1 items

PDB-3ine:
Bace1 with the aminohydantoin Compound S-34

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