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- ChemComp-G91: (8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: G91
NameName: (8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol

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Chemical information

Composition
Formula: C29H28FNO5 / Number of atoms: 64 / Formula weight: 489.535 / Formal charge: 0
Others

6dfn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G91 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DFN
History
Create componentMay 16, 2018
Initial releaseFeb 20, 2019
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 12.01c1c(ccc(c1)C5C2=C(CCOc3c2ccc(c3)O)c4ccc(O)cc4O5)OCCN6CC(C6)CF
CACTVS 3.385Oc1ccc2c(OCCC3=C2[CH](Oc4cc(O)ccc34)c5ccc(OCCN6CC(CF)C6)cc5)c1
OpenEye OEToolkits 2.0.6c1cc(ccc1C2C3=C(CCOc4c3ccc(c4)O)c5ccc(cc5O2)O)OCCN6CC(C6)CF

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SMILES CANONICAL

CACTVS 3.385Oc1ccc2c(OCCC3=C2[C@@H](Oc4cc(O)ccc34)c5ccc(OCCN6CC(CF)C6)cc5)c1
OpenEye OEToolkits 2.0.6c1cc(ccc1[C@H]2C3=C(CCOc4c3ccc(c4)O)c5ccc(cc5O2)O)OCCN6CC(C6)CF

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InChI

InChI 1.03InChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-24(23-7-3-21(33)14-27(23)36-29)9-11-35-26-13-20(32)4-8-25(26)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2/t29-/m0/s1

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InChIKey

InChI 1.03OXWBLBDJUUJFFV-LJAQVGFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol

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PDB entries

Showing all 1 items

PDB-6dfn:
Crystal structure of estrogen receptor alpha in complex with receptor degrader 16aa

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