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- ChemComp-0R3: {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-2-hy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0R3
NameName: {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl}acetic acid

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Chemical information

Composition
Formula: C25H29Cl2NO4 / Number of atoms: 61 / Formula weight: 478.408 / Formal charge: 0
Others

4erf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0R3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ERF
History
Create componentApr 23, 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)CC3(C(=O)N(C(C(O)C)CC)C(c1ccc(Cl)cc1)C(c2cccc(Cl)c2)C3)C
CACTVS 3.370CC[CH]([CH](C)O)N1[CH]([CH](C[C](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6CCC(C(C)O)N1C(C(CC(C1=O)(C)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C25H29Cl2NO4/c1-4-21(15(2)29)28-23(16-8-10-18(26)11-9-16)20(17-6-5-7-19(27)12-17)13-25(3,24(28)32)14-22(30)31/h5-12,15,20-21,23,29H,4,13-14H2,1-3H3,(H,30,31)/t15-,20+,21-,23+,25+/m0/s1

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InChIKey

InChI 1.03YUALYRLIFVPOHL-VPLUBSIMSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4erf:
crystal structure of MDM2 (17-111) in complex with compound 29 (AM-8553)

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