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- ChemComp-U3Z: (3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: U3Z
NameName: (3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one

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Chemical information

Composition
Formula: C31H30ClNO4 / Number of atoms: 67 / Formula weight: 516.027 / Formal charge: 0
Others

7bmg

Type: non-polymer / PDB classification: HETAIN / Three letter code: U3Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BMG
History
Create componentJan 20, 2021
Initial releaseApr 7, 2021
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 3.385CC(C)(O)c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C)[C]2(OCC4(CO)CC4)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7CC(C)(c1ccc2c(c1)C(=O)N(C2(c3ccc(cc3)Cl)OCC4(CC4)CO)Cc5ccc(cc5)C#C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C)[C@@]2(OCC4(CO)CC4)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7CC(C)(c1ccc2c(c1)C(=O)N([C@]2(c3ccc(cc3)Cl)OCC4(CC4)CO)Cc5ccc(cc5)C#C)O

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InChI

InChI 1.03InChI=1S/C31H30ClNO4/c1-4-21-5-7-22(8-6-21)18-33-28(35)26-17-24(29(2,3)36)11-14-27(26)31(33,23-9-12-25(32)13-10-23)37-20-30(19-34)15-16-30/h1,5-14,17,34,36H,15-16,18-20H2,2-3H3/t31-/m1/s1

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InChIKey

InChI 1.03LTEBUYNLVXWZOS-WJOKGBTCSA-N

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PDB entries

Showing all 1 items

PDB-7bmg:
Inhibitor of MDM2-p53 Interaction

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