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- ChemComp-EYH: (4~{S})-4-(4-chloranyl-2-methyl-phenyl)-5-(5-chloranyl-2-methyl-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: EYH
NameName: (4~{S})-4-(4-chloranyl-2-methyl-phenyl)-5-(5-chloranyl-2-methyl-phenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one

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Chemical information

Composition
Formula: C28H27Cl2N5O3 / Number of atoms: 65 / Formula weight: 552.452 / Formal charge: 0
Others

6ggn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EYH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GGN
History
Create componentMay 4, 2018
Initial releaseSep 26, 2018
External linksUniChem / 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

CACTVS 3.385COc1ncc(c(OC)n1)c2nc3C(=O)N([CH](c4ccc(Cl)cc4C)c3n2C(C)C)c5cc(Cl)ccc5C
OpenEye OEToolkits 2.0.6Cc1ccc(cc1N2C(c3c(nc(n3C(C)C)c4cnc(nc4OC)OC)C2=O)c5ccc(cc5C)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385COc1ncc(c(OC)n1)c2nc3C(=O)N([C@@H](c4ccc(Cl)cc4C)c3n2C(C)C)c5cc(Cl)ccc5C
OpenEye OEToolkits 2.0.6Cc1ccc(cc1N2[C@H](c3c(nc(n3C(C)C)c4cnc(nc4OC)OC)C2=O)c5ccc(cc5C)Cl)Cl

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InChI

InChI 1.03InChI=1S/C28H27Cl2N5O3/c1-14(2)34-24-22(32-25(34)20-13-31-28(38-6)33-26(20)37-5)27(36)35(21-12-18(30)8-7-15(21)3)23(24)19-10-9-17(29)11-16(19)4/h7-14,23H,1-6H3/t23-/m0/s1

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InChIKey

InChI 1.03XBJHBEQDHSREQB-QHCPKHFHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(4~{S})-4-(4-chloranyl-2-methyl-phenyl)-5-(5-chloranyl-2-methyl-phenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one

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PDB entries

Showing all 1 items

PDB-6ggn:
In vitro and in vivo characterization of a novel, highly potent p53-MDM2 inhibitor

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