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- ChemComp-OBT: (1S,2R,4S)-N-(4-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: OBT
NameName: (1S,2R,4S)-N-(4-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

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Chemical information

Composition
Formula: C26H21ClF3NO5S / Number of atoms: 58 / Formula weight: 551.962 / Formal charge: 0
Others

5bq4
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OBT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BQ4
History
Create componentMay 29, 2015
Initial releaseJun 1, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01c1c(O)ccc(c1)C3=C(c2ccc(cc2)O)C4CC(C3O4)S(N(CC(F)(F)F)c5ccc(cc5)Cl)(=O)=O
CACTVS 3.385Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(Cl)cc4)c5ccc(O)cc5
OpenEye OEToolkits 1.9.2c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)Cl)c5ccc(cc5)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(Cl)cc4)c5ccc(O)cc5
OpenEye OEToolkits 1.9.2c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)Cl)c5ccc(cc5)O)O

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InChI

InChI 1.03InChI=1S/C26H21ClF3NO5S/c27-17-5-7-18(8-6-17)31(14-26(28,29)30)37(34,35)22-13-21-23(15-1-9-19(32)10-2-15)24(25(22)36-21)16-3-11-20(33)12-4-16/h1-12,21-22,25,32-33H,13-14H2/t21-,22+,25+/m0/s1

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InChIKey

InChI 1.03IMJVXTIQVJFSBH-SGIRGMQISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2R,4S)-N-(4-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OpenEye OEToolkits 1.9.2(1S,4S,5R)-N-(4-chlorophenyl)-2,3-bis(4-hydroxyphenyl)-N-[2,2,2-tris(fluoranyl)ethyl]-7-oxabicyclo[2.2.1]hept-2-ene-5-sulfonamide

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PDB entries

Showing all 2 items

PDB-5kd9:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-trifluoroethyl 4-chlorobenzyl OBHS-N derivative

PDB-8w03:
Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-1154

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