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- ChemComp-7Q5: methyl 3-(4-{[(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7Q5
NameName: methyl 3-(4-{[(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoate

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Chemical information

Composition
Formula: C30H26F3NO7S / Number of atoms: 68 / Formula weight: 601.59 / Formal charge: 0
Others

7rs1

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7Q5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RS1
History
Create componentAug 17, 2021
Initial releaseSep 8, 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

ACDLabs 12.01O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CC(F)(F)F)c1ccc(\C=C/C(=O)OC)cc1
CACTVS 3.385COC(=O)C=Cc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
OpenEye OEToolkits 2.0.7COC(=O)C=Cc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)\C=C/c1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
OpenEye OEToolkits 2.0.7COC(=O)/C=C\c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O

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InChI

InChI 1.03InChI=1S/C30H26F3NO7S/c1-40-26(37)15-4-18-2-9-21(10-3-18)34(17-30(31,32)33)42(38,39)25-16-24-27(19-5-11-22(35)12-6-19)28(29(25)41-24)20-7-13-23(36)14-8-20/h2-15,24-25,29,35-36H,16-17H2,1H3/t24-,25+,29+/m0/s1

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InChIKey

InChI 1.03GXSHDDRAERIASI-BOCWGRARSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 3-(4-{[(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoate
OpenEye OEToolkits 2.0.7methyl (~{Z})-3-[4-[[(1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]sulfonyl-[2,2,2-tris(fluoranyl)ethyl]amino]phenyl]prop-2-enoate

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PDB entries

Showing all 1 items

PDB-7rs1:
Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-21

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