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- ChemComp-3UD: 4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3UD
NameName: 4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methoxybenzoic acid

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Chemical information

Composition
Formula: C37H41Cl2FN2O7S / Number of atoms: 91 / Formula weight: 747.7 / Formal charge: 0
Others

4wt2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3UD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WT2
History
Create componentNov 3, 2014
Initial releaseDec 3, 2014
External linksUniChem / BindingDB / ChEMBL / Nikkaji / PubChem / SureChEMBL / ZINC / 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)c1ccc(cc1OC)NC(=O)CC5(C(=O)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C(c3ccc(Cl)c(F)c3)C(c4cccc(Cl)c4)C5)C
CACTVS 3.385COc1cc(NC(=O)C[C]2(C)C[CH]([CH](N([CH](C[S](=O)(=O)C(C)(C)C)C3CC3)C2=O)c4ccc(Cl)c(F)c4)c5cccc(Cl)c5)ccc1C(O)=O
OpenEye OEToolkits 1.9.2CC1(CC(C(N(C1=O)C(CS(=O)(=O)C(C)(C)C)C2CC2)c3ccc(c(c3)F)Cl)c4cccc(c4)Cl)CC(=O)Nc5ccc(c(c5)OC)C(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1cc(NC(=O)C[C@@]2(C)C[C@@H]([C@H](N([C@H](C[S](=O)(=O)C(C)(C)C)C3CC3)C2=O)c4ccc(Cl)c(F)c4)c5cccc(Cl)c5)ccc1C(O)=O
OpenEye OEToolkits 1.9.2C[C@@]1(C[C@@H]([C@H](N(C1=O)[C@H](CS(=O)(=O)C(C)(C)C)C2CC2)c3ccc(c(c3)F)Cl)c4cccc(c4)Cl)CC(=O)Nc5ccc(c(c5)OC)C(=O)O

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InChI

InChI 1.03InChI=1S/C37H41Cl2FN2O7S/c1-36(2,3)50(47,48)20-30(21-9-10-21)42-33(23-11-14-28(39)29(40)16-23)27(22-7-6-8-24(38)15-22)18-37(4,35(42)46)19-32(43)41-25-12-13-26(34(44)45)31(17-25)49-5/h6-8,11-17,21,27,30,33H,9-10,18-20H2,1-5H3,(H,41,43)(H,44,45)/t27-,30-,33-,37-/m1/s1

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InChIKey

InChI 1.03QGOICCMBEDDFCI-NXQGQTBASA-N

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SYSTEMATIC NAME

ACDLabs 12.014-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methoxybenzoic acid
OpenEye OEToolkits 1.9.24-[2-[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropyl-ethyl]-6-(4-chloranyl-3-fluoranyl-phenyl)-5-(3-chlorophenyl)-3-methyl-2-oxidanylidene-piperidin-3-yl]ethanoylamino]-2-methoxy-benzoic acid

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PDB entries

Showing all 1 items

PDB-4wt2:
Co-crystal Structure of MDM2 in Complex with AM-7209

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