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- ChemComp-4XI: 5-[[(2S)-2-(4-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4XI
NameName: 5-[[(2S)-2-(4-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide

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Chemical information

Composition
Formula: C25H26ClN3O2S / Number of atoms: 58 / Formula weight: 468.011 / Formal charge: 0
Others

7p2v

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4XI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7P2V
History
Create componentJul 7, 2021
Initial releaseJul 20, 2022
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 3.385CN1CCC2(CC1)[CH](N(Cc3sc(cc3)C(=O)NO)c4ccccc24)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7CN1CCC2(CC1)c3ccccc3N(C2c4ccc(cc4)Cl)Cc5ccc(s5)C(=O)NO

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SMILES CANONICAL

CACTVS 3.385CN1CCC2(CC1)[C@@H](N(Cc3sc(cc3)C(=O)NO)c4ccccc24)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7CN1CCC2(CC1)c3ccccc3N([C@H]2c4ccc(cc4)Cl)Cc5ccc(s5)C(=O)NO

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InChI

InChI 1.03InChI=1S/C25H26ClN3O2S/c1-28-14-12-25(13-15-28)20-4-2-3-5-21(20)29(23(25)17-6-8-18(26)9-7-17)16-19-10-11-22(32-19)24(30)27-31/h2-11,23,31H,12-16H2,1H3,(H,27,30)/t23-/m0/s1

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InChIKey

InChI 1.03DLQYRYFSBDRUBH-QHCPKHFHSA-N

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PDB entries

Showing all 1 items

PDB-7p2v:
Crystal structure of Schistosoma mansoni HDAC8 in complex with a 4-chlorophenyl-spiroindoline capped hydroxamate-based inhibitor, bound to a novel site

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