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- ChemComp-L84: (1S,2R,4S,5S,6S)-5,6-bis(4-hydroxyphenyl)-N-{4-[3-(piperidin-1-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: L84
NameName: (1S,2R,4S,5S,6S)-5,6-bis(4-hydroxyphenyl)-N-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide

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Chemical information

Composition
Formula: C34H37F3N2O6S / Number of atoms: 83 / Formula weight: 658.728 / Formal charge: 0
Others

6nxn
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NXN
History
Create componentFeb 11, 2019
Modify value orderAug 12, 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(OCCCN2CCCCC2)cc1
CACTVS 3.385Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(OCCCN5CCCCC5)cc4)c6ccc(O)cc6
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)OCCCN5CCCCC5)c6ccc(cc6)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(OCCCN5CCCCC5)cc4)c6ccc(O)cc6
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)OCCCN5CCCCC5)c6ccc(cc6)O)O

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InChI

InChI 1.03InChI=1S/C34H37F3N2O6S/c35-34(36,37)22-39(25-9-15-28(16-10-25)44-20-4-19-38-17-2-1-3-18-38)46(42,43)30-21-29-31(23-5-11-26(40)12-6-23)32(33(30)45-29)24-7-13-27(41)14-8-24/h5-16,29-30,33,40-41H,1-4,17-22H2/t29-,30+,33+/m0/s1

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InChIKey

InChI 1.03JOYBDOPCMKMEKG-AARCXHMLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OpenEye OEToolkits 2.0.7(1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-~{N}-[4-(3-piperidin-1-ylpropoxy)phenyl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

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PDB entries

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PDB-7rry:
Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-20

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