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- ChemComp-DN5: (2~{S})-2-(3,4-dichlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-... -

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Basic information

EntryDatabase: PDB chemical components / ID: DN5
NameName: (2~{S})-2-(3,4-dichlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

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Chemical information

Composition
Formula: C22H23Cl2NO3 / Number of atoms: 51 / Formula weight: 420.329 / Formal charge: 0
Others

6fka

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DN5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FKA
History
Create componentJan 24, 2018
Initial releaseApr 4, 2018
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

CACTVS 3.385CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)c(Cl)c4
OpenEye OEToolkits 2.0.6CC(C)C(c1ccc(c(c1)Cl)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)c(Cl)c4
OpenEye OEToolkits 2.0.6CC(C)[C@@H](c1ccc(c(c1)Cl)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3

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InChI

InChI 1.03InChI=1S/C22H23Cl2NO3/c1-14(2)20(15-7-8-16(23)17(24)13-15)21(26)25-11-9-22(10-12-25)27-18-5-3-4-6-19(18)28-22/h3-8,13-14,20H,9-12H2,1-2H3/t20-/m0/s1

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InChIKey

InChI 1.03QFUKMLGGPINITQ-FQEVSTJZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-2-(3,4-dichlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

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PDB entries

Showing all 1 items

PDB-6fka:
Crystal structure of N2C/D282C stabilized opsin bound to RS11

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