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- ChemComp-2Q4: N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2Q4
NameName: N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide

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Chemical information

Composition
Formula: C23H35ClN2O4 / Number of atoms: 65 / Formula weight: 438.988 / Formal charge: 0
Others

4ny9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2Q4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NY9
History
Create componentJan 3, 2014
Initial releaseAug 27, 2014
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

ACDLabs 12.01O=C(N2CCC(O)(c1ccc(Cl)cc1)C(C)(C2)C)C(NC(=O)CC(O)(C)C)C(C)C
CACTVS 3.385CC(C)[CH](NC(=O)CC(C)(C)O)C(=O)N1CC[C](O)(c2ccc(Cl)cc2)C(C)(C)C1
OpenEye OEToolkits 1.7.6CC(C)C(C(=O)N1CCC(C(C1)(C)C)(c2ccc(cc2)Cl)O)NC(=O)CC(C)(C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@H](NC(=O)CC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
OpenEye OEToolkits 1.7.6CC(C)[C@H](C(=O)N1CC[C@@](C(C1)(C)C)(c2ccc(cc2)Cl)O)NC(=O)CC(C)(C)O

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InChI

InChI 1.03InChI=1S/C23H35ClN2O4/c1-15(2)19(25-18(27)13-22(5,6)29)20(28)26-12-11-23(30,21(3,4)14-26)16-7-9-17(24)10-8-16/h7-10,15,19,29-30H,11-14H2,1-6H3,(H,25,27)/t19-,23+/m1/s1

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InChIKey

InChI 1.03PTNKPLPRPJERNR-XXBNENTESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide
OpenEye OEToolkits 1.7.6N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-3,3-dimethyl-4-oxidanyl-piperidin-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-3-methyl-3-oxidanyl-butanamide

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PDB entries

Showing all 1 items

PDB-4ny9:
Crystal Structure Of the Human PXR-LBD In Complex With N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide

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