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- ChemComp-TUZ: 1-[[(1~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-1-(4-chlorophenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: TUZ
NameName: 1-[[(1~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-1-(4-chlorophenyl)-7-fluoranyl-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide

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Chemical information

Composition
Formula: C28H26Cl2FN3O4 / Number of atoms: 64 / Formula weight: 558.428 / Formal charge: 0
Others

7bir

Type: non-polymer / PDB classification: HETAIN / Three letter code: TUZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BIR
History
Create componentJan 13, 2021
Initial releaseApr 7, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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

CACTVS 3.385CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C]2(OCC4(CC4)C(N)=O)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7CC(C)(c1cc2c(c(c1)F)C(N(C2=O)Cc3ccc(cn3)Cl)(c4ccc(cc4)Cl)OCC5(CC5)C(=O)N)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C@@]2(OCC4(CC4)C(N)=O)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7CC(C)(c1cc2c(c(c1)F)[C@@](N(C2=O)Cc3ccc(cn3)Cl)(c4ccc(cc4)Cl)OCC5(CC5)C(=O)N)O

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InChI

InChI 1.03InChI=1S/C28H26Cl2FN3O4/c1-26(2,37)17-11-21-23(22(31)12-17)28(16-3-5-18(29)6-4-16,38-15-27(9-10-27)25(32)36)34(24(21)35)14-20-8-7-19(30)13-33-20/h3-8,11-13,37H,9-10,14-15H2,1-2H3,(H2,32,36)/t28-/m1/s1

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InChIKey

InChI 1.03QEBHYSMAGWDGTO-MUUNZHRXSA-N

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PDB entries

Showing all 1 items

PDB-7bir:
Inhibitor of MDM2-p53 Interaction

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