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- ChemComp-2TW: [(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2TW
NameName: [(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid

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Chemical information

Composition
Formula: C27H31Cl2NO6S / Number of atoms: 68 / Formula weight: 568.509 / Formal charge: 0
Others

4oba

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2TW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OBA
History
Create componentJan 31, 2014
Initial releaseMar 19, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01Clc1cccc(c1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(C4CC4)CS(=O)(=O)C(C)(C)C)CC(=O)O
CACTVS 3.385CC(C)(C)[S](=O)(=O)C[CH](C1CC1)N2[CH]([CH](O[CH](CC(O)=O)C2=O)c3cccc(Cl)c3)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6CC(C)(C)S(=O)(=O)CC(C1CC1)N2C(C(OC(C2=O)CC(=O)O)c3cccc(c3)Cl)c4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)[S](=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](O[C@H](CC(O)=O)C2=O)c3cccc(Cl)c3)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](O[C@@H](C2=O)CC(=O)O)c3cccc(c3)Cl)c4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C27H31Cl2NO6S/c1-27(2,3)37(34,35)15-21(16-7-8-16)30-24(17-9-11-19(28)12-10-17)25(18-5-4-6-20(29)13-18)36-22(26(30)33)14-23(31)32/h4-6,9-13,16,21-22,24-25H,7-8,14-15H2,1-3H3,(H,31,32)/t21-,22-,24-,25-/m1/s1

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InChIKey

InChI 1.03ZTMSSDQFJNEUNG-WMMXXEOUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
OpenEye OEToolkits 1.7.62-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropyl-ethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxidanylidene-morpholin-2-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4oba:
Co-crystal structure of MDM2 with Inhibitor Compound 4

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