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- ChemComp-1F0: [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1F0
NameName: [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone
Synonyms: RO5045337; RG7112

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Chemical information

Composition
Formula: C38H48Cl2N4O4S / Number of atoms: 97 / Formula weight: 727.783 / Formal charge: 0
Others

4ipf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1F0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IPF
History
Create componentJan 10, 2013
Initial releaseFeb 15, 2013
Modify synonymsMay 26, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C(N1CCN(CCCS(=O)(=O)C)CC1)N4C(=NC(c2ccc(Cl)cc2)(C4(c3ccc(Cl)cc3)C)C)c5ccc(cc5OCC)C(C)(C)C
CACTVS 3.370CCOc1cc(ccc1C2=N[C](C)(c3ccc(Cl)cc3)[C](C)(N2C(=O)N4CCN(CCC[S](C)(=O)=O)CC4)c5ccc(Cl)cc5)C(C)(C)C
OpenEye OEToolkits 1.7.6CCOc1cc(ccc1C2=NC(C(N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)(C)c4ccc(cc4)Cl)(C)c5ccc(cc5)Cl)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.370CCOc1cc(ccc1C2=N[C@@](C)(c3ccc(Cl)cc3)[C@](C)(N2C(=O)N4CCN(CCC[S](C)(=O)=O)CC4)c5ccc(Cl)cc5)C(C)(C)C
OpenEye OEToolkits 1.7.6CCOc1cc(ccc1C2=N[C@@]([C@@](N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)(C)c4ccc(cc4)Cl)(C)c5ccc(cc5)Cl)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1

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InChIKey

InChI 1.03QBGKPEROWUKSBK-QPPIDDCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone
OpenEye OEToolkits 1.7.6[(4S,5R)-2-(4-tert-butyl-2-ethoxy-phenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-imidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone

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PDB entries

Showing all 1 items

PDB-4ipf:
The 1.7A crystal structure of humanized Xenopus MDM2 with RO5045337

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