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- ChemComp-1MQ: (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1MQ
NameName: (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid

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Chemical information

Composition
Formula: C28H24Cl2FNO4 / Number of atoms: 60 / Formula weight: 528.399 / Formal charge: 0
Others

4jve

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1MQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JVE
History
Create componentApr 2, 2013
Initial releaseMay 1, 2013
External linksUniChem / ChemSpider / PubChem / 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 12.01Clc1ccc(cc1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(/C=C/C)C(=O)O)Cc4ccc(F)cc4
CACTVS 3.370CC=C[CH](N1[CH]([CH](O[CH](Cc2ccc(F)cc2)C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4)C(O)=O
OpenEye OEToolkits 1.7.6CC=CC(C(=O)O)N1C(C(OC(C1=O)Cc2ccc(cc2)F)c3ccc(cc3)Cl)c4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.370C\C=C\[C@@H](N1[C@@H]([C@@H](O[C@@H](Cc2ccc(F)cc2)C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4)C(O)=O
OpenEye OEToolkits 1.7.6C/C=C/[C@H](C(=O)O)N1[C@@H]([C@@H](O[C@H](C1=O)Cc2ccc(cc2)F)c3ccc(cc3)Cl)c4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C28H24Cl2FNO4/c1-2-3-23(28(34)35)32-25(18-6-10-20(29)11-7-18)26(19-8-12-21(30)13-9-19)36-24(27(32)33)16-17-4-14-22(31)15-5-17/h2-15,23-26H,16H2,1H3,(H,34,35)/b3-2+/t23-,24+,25-,26+/m1/s1

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InChIKey

InChI 1.03KFJHASQDDHBQDA-GYEZOCHYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid
OpenEye OEToolkits 1.7.6(E,2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxidanylidene-morpholin-4-yl]pent-3-enoic acid

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PDB entries

Showing all 1 items

PDB-4jve:
Co-crystal structure of MDM2 with inhibitor (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid

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