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- ChemComp-1M5: (4R)-2'-amino-6-(3-chlorophenyl)-1',2,2-trimethyl-2,3-dihydrospir... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1M5
NameName: (4R)-2'-amino-6-(3-chlorophenyl)-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one

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Chemical information

Composition
Formula: C20H20ClN3O2 / Number of atoms: 46 / Formula weight: 369.845 / Formal charge: 0
Others

4jp9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1M5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JP9
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 12.01Clc1cccc(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(Cl)c4)C1=O)N
OpenEye OEToolkits 1.7.6CC1(CC2(c3cc(ccc3O1)c4cccc(c4)Cl)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(Cl)c4)C1=O)N
OpenEye OEToolkits 1.7.6CC1(C[C@@]2(c3cc(ccc3O1)c4cccc(c4)Cl)C(=O)N(C(=N2)N)C)C

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InChI

InChI 1.03InChI=1S/C20H20ClN3O2/c1-19(2)11-20(17(25)24(3)18(22)23-20)15-10-13(7-8-16(15)26-19)12-5-4-6-14(21)9-12/h4-10H,11H2,1-3H3,(H2,22,23)/t20-/m1/s1

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InChIKey

InChI 1.03MPQDZTDGJUCWQL-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-2'-amino-6-(3-chlorophenyl)-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one
OpenEye OEToolkits 1.7.6(4R)-2'-azanyl-6-(3-chlorophenyl)-2,2,3'-trimethyl-spiro[3H-chromene-4,5'-imidazole]-4'-one

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PDB entries

Showing all 1 items

PDB-4jp9:
Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors

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