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- ChemComp-6SK: (3~{S},3'~{S},4'~{S})-4'-azanyl-6-chloranyl-3'-(3-chlorophenyl)-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6SK
NameName: (3~{S},3'~{S},4'~{S})-4'-azanyl-6-chloranyl-3'-(3-chlorophenyl)-1'-(2,2-dimethylpropyl)spiro[1~{H}-indole-3,2'-pyrrolidine]-2-one

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Chemical information

Composition
Formula: C22H25Cl2N3O / Number of atoms: 53 / Formula weight: 418.359 / Formal charge: 0
Others

5lav

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6SK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LAV
History
Create componentJun 15, 2016
Initial releaseOct 19, 2016
Other modificationDec 7, 2019
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)(C)CN1C[CH](N)[CH](c2cccc(Cl)c2)[C]13C(=O)Nc4cc(Cl)ccc34
OpenEye OEToolkits 2.0.5CC(C)(C)CN1CC(C(C12c3ccc(cc3NC2=O)Cl)c4cccc(c4)Cl)N

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)CN1C[C@@H](N)[C@H](c2cccc(Cl)c2)[C@]13C(=O)Nc4cc(Cl)ccc34
OpenEye OEToolkits 2.0.5CC(C)(C)CN1C[C@H]([C@@H]([C@@]12c3ccc(cc3NC2=O)Cl)c4cccc(c4)Cl)N

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InChI

InChI 1.03InChI=1S/C22H25Cl2N3O/c1-21(2,3)12-27-11-17(25)19(13-5-4-6-14(23)9-13)22(27)16-8-7-15(24)10-18(16)26-20(22)28/h4-10,17,19H,11-12,25H2,1-3H3,(H,26,28)/t17-,19+,22-/m1/s1

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InChIKey

InChI 1.03CWDGHXCEKKZGEC-ZWCUEREDSA-N

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PDB entries

Showing all 1 items

PDB-5lav:
Novel Spiro[3H-indole-3,2 -pyrrolidin]-2(1H)-one Inhibitors of the MDM2-p53 Interaction: HDM2 (MDM2) in complex with compound 6b

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