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- ChemComp-0Y7: {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0Y7
NameName: {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl}acetic acid

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Chemical information

Composition
Formula: C23H25Cl2NO4 / Number of atoms: 55 / Formula weight: 450.355 / Formal charge: 0
Others

4hbm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0Y7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HBM
History
Create componentOct 2, 2012
Initial releaseOct 12, 2012
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(O)CC3C(=O)N(C(CO)CC)C(c1ccc(Cl)cc1)C(c2cccc(Cl)c2)C3
CACTVS 3.370CC[CH](CO)N1[CH]([CH](C[CH](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6CCC(CO)N1C(C(CC(C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl

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SMILES CANONICAL

CACTVS 3.370CC[C@@H](CO)N1[C@@H]([C@H](C[C@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6CC[C@@H](CO)N1[C@@H]([C@H](C[C@@H](C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl

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InChI

InChI 1.03InChI=1S/C23H25Cl2NO4/c1-2-19(13-27)26-22(14-6-8-17(24)9-7-14)20(15-4-3-5-18(25)10-15)11-16(23(26)30)12-21(28)29/h3-10,16,19-20,22,27H,2,11-13H2,1H3,(H,28,29)/t16-,19+,20-,22-/m1/s1

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InChIKey

InChI 1.03MUYVUHCWOCMQPD-CJXUKZFBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl}acetic acid
OpenEye OEToolkits 1.7.62-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-oxidanylbutan-2-yl]-2-oxidanylidene-piperidin-3-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4hbm:
Ordering of the N Terminus of Human MDM2 by Small Molecule Inhibitors

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