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- ChemComp-7I5: (2E)-3-(4-{[(1S,2R,4S,5S,6S)-5,6-bis(4-hydroxyphenyl)-7-oxabicycl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7I5
NameName: (2E)-3-(4-{[(1S,2R,4S,5S,6S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoic acid

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Chemical information

Composition
Formula: C29H24F3NO7S / Number of atoms: 65 / Formula weight: 587.564 / Formal charge: 0
Others

7rs2

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7I5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RS2
History
Create componentAug 11, 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)O)cc1
CACTVS 3.385OC(=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 2.0.7c1cc(ccc1C=CC(=O)O)N(CC(F)(F)F)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O

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SMILES CANONICAL

CACTVS 3.385OC(=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 2.0.7c1cc(ccc1/C=C/C(=O)O)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/C29H24F3NO7S/c30-29(31,32)16-33(20-8-1-17(2-9-20)3-14-25(36)37)41(38,39)24-15-23-26(18-4-10-21(34)11-5-18)27(28(24)40-23)19-6-12-22(35)13-7-19/h1-14,23-24,28,34-35H,15-16H2,(H,36,37)/b14-3+/t23-,24+,28+/m0/s1

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InChIKey

InChI 1.03WTEAVYHKJTUWSK-OARPOOJSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-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-enoic acid
OpenEye OEToolkits 2.0.7(~{E})-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-enoic acid

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PDB entries

Showing all 1 items

PDB-7rs2:
Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-23

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