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- ChemComp-ODY: (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-h... -

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Basic information

EntryDatabase: PDB chemical components / ID: ODY
NameName: (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol

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Chemical information

Composition
Formula: C28H28FNO4 / Number of atoms: 62 / Formula weight: 461.525 / Formal charge: 0
Others

6pet

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ODY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PET
History
Create componentJun 21, 2019
Initial releaseJul 17, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01C4(c1ccc(cc1)OCCN2CC(C2)CF)C(c3cc(ccc3)O)=C(c5c(O4)c(ccc5)O)C
CACTVS 3.385CC1=C([CH](Oc2c(O)cccc12)c3ccc(OCCN4CC(CF)C4)cc3)c5cccc(O)c5
OpenEye OEToolkits 2.0.7CC1=C(C(Oc2c1cccc2O)c3ccc(cc3)OCCN4CC(C4)CF)c5cccc(c5)O

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SMILES CANONICAL

CACTVS 3.385CC1=C([C@@H](Oc2c(O)cccc12)c3ccc(OCCN4CC(CF)C4)cc3)c5cccc(O)c5
OpenEye OEToolkits 2.0.7CC1=C([C@@H](Oc2c1cccc2O)c3ccc(cc3)OCCN4CC(C4)CF)c5cccc(c5)O

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InChI

InChI 1.03InChI=1S/C28H28FNO4/c1-18-24-6-3-7-25(32)28(24)34-27(26(18)21-4-2-5-22(31)14-21)20-8-10-23(11-9-20)33-13-12-30-16-19(15-29)17-30/h2-11,14,19,27,31-32H,12-13,15-17H2,1H3/t27-/m0/s1

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InChIKey

InChI 1.03UEGMBSNOWSMURK-MHZLTWQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol
OpenEye OEToolkits 2.0.7(2~{S})-2-[4-[2-[3-(fluoranylmethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2~{H}-chromen-8-ol

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PDB entries

Showing all 1 items

PDB-6pet:
Crystal structure of 8-hydroxychromene compound 30 bound to estrogen receptor alpha

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