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- ChemComp-0R2: [(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3-chlorophe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0R2
NameName: [(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]acetic acid

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Chemical information

Composition
Formula: C27H31Cl2NO5 / Number of atoms: 66 / Formula weight: 520.445 / Formal charge: 0
Others

4ere

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0R2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ERE
History
Create componentApr 23, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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(OC(C)(C)C)C(N3C(=O)C(CC(c1cccc(Cl)c1)C3c2ccc(Cl)cc2)CC(=O)O)CC
CACTVS 3.370CC[CH](N1[CH]([CH](C[CH](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3)C(=O)OC(C)(C)C
OpenEye OEToolkits 1.7.6CCC(C(=O)OC(C)(C)C)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](N1[C@@H]([C@H](C[C@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3)C(=O)OC(C)(C)C
OpenEye OEToolkits 1.7.6CC[C@@H](C(=O)OC(C)(C)C)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/C27H31Cl2NO5/c1-5-22(26(34)35-27(2,3)4)30-24(16-9-11-19(28)12-10-16)21(17-7-6-8-20(29)13-17)14-18(25(30)33)15-23(31)32/h6-13,18,21-22,24H,5,14-15H2,1-4H3,(H,31,32)/t18-,21-,22+,24-/m1/s1

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InChIKey

InChI 1.03ZEMLYWMOSZRCQL-UWSZBUKDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]acetic acid
OpenEye OEToolkits 1.7.62-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-butan-2-yl]-2-oxidanylidene-piperidin-3-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4ere:
crystal structure of MDM2 (17-111) in complex with compound 23

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