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- ChemComp-NJC: (2S,6R)-N-[[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]met... -

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Basic information

EntryDatabase: PDB chemical components / ID: NJC
NameName: (2S,6R)-N-[[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]methyl]-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxane-4-carboxamide

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Chemical information

Composition
Formula: C25H35Cl2N3O3 / Number of atoms: 68 / Formula weight: 496.47 / Formal charge: 0
Others

8aq1

Type: non-polymer / PDB classification: HETAIN / Three letter code: NJC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AQ1
History
Create componentAug 17, 2022
Initial releaseSep 20, 2023
Modify descriptorSep 23, 2023
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 3.385C[CH]1CC(C[CH](C)O1)(Nc2ccc(Cl)cc2)C(=O)NCC3CC4(CCN(CC4)C(=O)CCl)C3
OpenEye OEToolkits 2.0.7CC1CC(CC(O1)C)(C(=O)NCC2CC3(C2)CCN(CC3)C(=O)CCl)Nc4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CC(C[C@H](C)O1)(Nc2ccc(Cl)cc2)C(=O)NCC3CC4(CCN(CC4)C(=O)CCl)C3
OpenEye OEToolkits 2.0.7C[C@@H]1CC(C[C@@H](O1)C)(C(=O)NCC2CC3(C2)CCN(CC3)C(=O)CCl)Nc4ccc(cc4)Cl

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InChI

InChI 1.06InChI=1S/C25H35Cl2N3O3/c1-17-11-25(12-18(2)33-17,29-21-5-3-20(27)4-6-21)23(32)28-16-19-13-24(14-19)7-9-30(10-8-24)22(31)15-26/h3-6,17-19,29H,7-16H2,1-2H3,(H,28,32)/t17-,18+,25+

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InChIKey

InChI 1.06VKCPAUKDEASHHH-FLJMWOENSA-N

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PDB entries

Showing all 1 items

PDB-8aq1:
small molecule stabilizer for ERalpha and 14-3-3 (1083743)

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