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- ChemComp-1M6: 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetrahydrospir... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1M6
NameName: 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetrahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile

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Chemical information

Composition
Formula: C21H20N4O2 / Number of atoms: 47 / Formula weight: 360.409 / Formal charge: 0
Others

4jpc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1M6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JPC
History
Create componentMar 26, 2013
Initial releaseApr 10, 2013
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 12.01N#Cc1cccc(c1)c4ccc3OC(CC2(N=C(N(C2=O)C)N)c3c4)(C)C
CACTVS 3.370CN1C(=N[C]2(CC(C)(C)Oc3ccc(cc23)c4cccc(c4)C#N)C1=O)N
OpenEye OEToolkits 1.7.6CC1(CC2(c3cc(ccc3O1)c4cccc(c4)C#N)C(=O)N(C(=N2)N)C)C

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SMILES CANONICAL

CACTVS 3.370CN1C(=N[C@@]2(CC(C)(C)Oc3ccc(cc23)c4cccc(c4)C#N)C1=O)N
OpenEye OEToolkits 1.7.6CC1(C[C@@]2(c3cc(ccc3O1)c4cccc(c4)C#N)C(=O)N(C(=N2)N)C)C

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InChI

InChI 1.03InChI=1S/C21H20N4O2/c1-20(2)12-21(18(26)25(3)19(23)24-21)16-10-15(7-8-17(16)27-20)14-6-4-5-13(9-14)11-22/h4-10H,12H2,1-3H3,(H2,23,24)/t21-/m1/s1

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InChIKey

InChI 1.03LASIJFPKQNWUQE-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetrahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile
OpenEye OEToolkits 1.7.63-[(4R)-2'-azanyl-1',2,2-trimethyl-5'-oxidanylidene-spiro[3H-chromene-4,4'-imidazole]-6-yl]benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-4jpc:
Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors

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