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- ChemComp-1MN: (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 1MN
NameName: (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one

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Chemical information

Composition
Formula: C24H21Br2NO2 / Number of atoms: 50 / Formula weight: 515.237 / Formal charge: 0
Others

4jv7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1MN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JV7
History
Create componentApr 2, 2013
Initial releaseMay 1, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01Brc1ccc(cc1)C3OC(C(=O)N(C3c2ccc(Br)cc2)C)Cc4ccccc4
CACTVS 3.370CN1[CH]([CH](O[CH](Cc2ccccc2)C1=O)c3ccc(Br)cc3)c4ccc(Br)cc4
OpenEye OEToolkits 1.7.6CN1C(C(OC(C1=O)Cc2ccccc2)c3ccc(cc3)Br)c4ccc(cc4)Br

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SMILES CANONICAL

CACTVS 3.370CN1[C@@H]([C@@H](O[C@@H](Cc2ccccc2)C1=O)c3ccc(Br)cc3)c4ccc(Br)cc4
OpenEye OEToolkits 1.7.6CN1[C@@H]([C@@H](O[C@H](C1=O)Cc2ccccc2)c3ccc(cc3)Br)c4ccc(cc4)Br

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InChI

InChI 1.03InChI=1S/C24H21Br2NO2/c1-27-22(17-7-11-19(25)12-8-17)23(18-9-13-20(26)14-10-18)29-21(24(27)28)15-16-5-3-2-4-6-16/h2-14,21-23H,15H2,1H3/t21-,22+,23-/m0/s1

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InChIKey

InChI 1.03YYVYIVSNIAMIER-ZRBLBEILSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one
OpenEye OEToolkits 1.7.6(2S,5R,6S)-5,6-bis(4-bromophenyl)-4-methyl-2-(phenylmethyl)morpholin-3-one

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PDB entries

Showing all 1 items

PDB-4jv7:
Co-crystal structure of MDM2 with inhibitor (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one

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