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- ChemComp-IX0: N-(4-((1S,4S,6R)-3-(4-hydroxyphenyl)-6-(N-(4-hydroxyphenyl)-N-(2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: IX0
NameName: N-(4-((1S,4S,6R)-3-(4-hydroxyphenyl)-6-(N-(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)sulfamoyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)-3-methylbut-2-enamide

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Chemical information

Composition
Formula: C31H29F3N2O6S / Number of atoms: 72 / Formula weight: 614.632 / Formal charge: 0
Others

7ymk

Type: non-polymer / PDB classification: HETAIN / Three letter code: IX0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YMK
History
Create componentJul 29, 2022
Modify nameAug 1, 2022
Initial releaseMay 31, 2023
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)=CC(=O)Nc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)N(CC(F)(F)F)c4ccc(O)cc4)c5ccc(O)cc5
OpenEye OEToolkits 2.0.7CC(=CC(=O)Nc1ccc(cc1)C2=C(C3CC(C2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)O)c5ccc(cc5)O)C

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SMILES CANONICAL

CACTVS 3.385CC(C)=CC(=O)Nc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)N(CC(F)(F)F)c4ccc(O)cc4)c5ccc(O)cc5
OpenEye OEToolkits 2.0.7CC(=CC(=O)Nc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)O)c5ccc(cc5)O)C

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InChI

InChI 1.06InChI=1S/C31H29F3N2O6S/c1-18(2)15-27(39)35-21-7-3-20(4-8-21)29-28(19-5-11-23(37)12-6-19)25-16-26(30(29)42-25)43(40,41)36(17-31(32,33)34)22-9-13-24(38)14-10-22/h3-15,25-26,30,37-38H,16-17H2,1-2H3,(H,35,39)/t25-,26+,30+/m0/s1

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InChIKey

InChI 1.06XKGLKTUFCHWUAF-LUXHBGHRSA-N

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PDB entries

Showing all 1 items

PDB-7ymk:
Estrogen Receptor Alpha Ligand Binding Domain C381S C417S Y537S Mutant in Complex with an Covalent Selective Estrogen Receptor Degrader 29c and GRIP Peptide

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