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- ChemComp-DNZ: (2~{R},3~{S})-3-azanyl-2-(4-chlorophenyl)-1-spiro[1,3-benzodioxol... -

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Basic information

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

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Chemical information

Composition
Formula: C21H23ClN2O3 / Number of atoms: 50 / Formula weight: 386.872 / Formal charge: 0
Others

6fk8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DNZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FK8
History
Create componentJan 24, 2018
Initial releaseApr 4, 2018
External linksUniChem / ChemSpider / PubChem / 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 3.385C[CH](N)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6CC(C(c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3)N

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SMILES CANONICAL

CACTVS 3.385C[C@H](N)[C@H](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6C[C@@H]([C@@H](c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3)N

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InChI

InChI 1.03InChI=1S/C21H23ClN2O3/c1-14(23)19(15-6-8-16(22)9-7-15)20(25)24-12-10-21(11-13-24)26-17-4-2-3-5-18(17)27-21/h2-9,14,19H,10-13,23H2,1H3/t14-,19-/m0/s1

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InChIKey

InChI 1.03WRVOICVPIQQYTO-LIRRHRJNSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6fk8:
Crystal structure of N2C/D282C stabilized opsin bound to RS08

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