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- ChemComp-HRT: (4~{S})-4-(4-chlorophenyl)-5-[(1~{S})-1-(3-chlorophenyl)ethyl]-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HRT
NameName: (4~{S})-4-(4-chlorophenyl)-5-[(1~{S})-1-(3-chlorophenyl)ethyl]-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

6q9w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HRT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q9W
History
Create componentDec 18, 2018
Initial releaseMay 15, 2019
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](C)c4cccc(Cl)c4)[CH](c5ccc(Cl)cc5)c3n2C(C)C
OpenEye OEToolkits 2.0.6CC(C)n1c2c(nc1c3cnc(nc3OC)OC)C(=O)N(C2c4ccc(cc4)Cl)C(C)c5cccc(c5)Cl

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SMILES CANONICAL

CACTVS 3.385COc1ncc(c(OC)n1)c2nc3C(=O)N([C@@H](C)c4cccc(Cl)c4)[C@@H](c5ccc(Cl)cc5)c3n2C(C)C
OpenEye OEToolkits 2.0.6C[C@@H](c1cccc(c1)Cl)N2[C@H](c3c(nc(n3C(C)C)c4cnc(nc4OC)OC)C2=O)c5ccc(cc5)Cl

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InChI

InChI 1.03InChI=1S/C28H27Cl2N5O3/c1-15(2)34-24-22(32-25(34)21-14-31-28(38-5)33-26(21)37-4)27(36)35(16(3)18-7-6-8-20(30)13-18)23(24)17-9-11-19(29)12-10-17/h6-16,23H,1-5H3/t16-,23-/m0/s1

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InChIKey

InChI 1.03PYBJKPRTJDONOS-HJPURHCSSA-N

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PDB entries

Showing all 1 items

PDB-6q9w:
X-ray structure of compound 15 bound to HdmX: Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes

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