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- ChemComp-G9J: (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyra... -

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Basic information

EntryDatabase: PDB chemical components / ID: G9J
NameName: (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol

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Chemical information

Composition
Formula: C22H17IO3 / Number of atoms: 43 / Formula weight: 456.273 / Formal charge: 0
Others

6dfn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G9J / 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 12.01CC=1c4c(OC(C=1c2cc(ccc2)O)c3ccc(cc3)I)ccc(c4)O
CACTVS 3.385CC1=C([CH](Oc2ccc(O)cc12)c3ccc(I)cc3)c4cccc(O)c4
OpenEye OEToolkits 2.0.6CC1=C(C(Oc2c1cc(cc2)O)c3ccc(cc3)I)c4cccc(c4)O

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SMILES CANONICAL

CACTVS 3.385CC1=C([C@@H](Oc2ccc(O)cc12)c3ccc(I)cc3)c4cccc(O)c4
OpenEye OEToolkits 2.0.6CC1=C([C@@H](Oc2c1cc(cc2)O)c3ccc(cc3)I)c4cccc(c4)O

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InChI

InChI 1.03InChI=1S/C22H17IO3/c1-13-19-12-18(25)9-10-20(19)26-22(14-5-7-16(23)8-6-14)21(13)15-3-2-4-17(24)11-15/h2-12,22,24-25H,1H3/t22-/m0/s1

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InChIKey

InChI 1.03RWKXMXMLZHFKIZ-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol
OpenEye OEToolkits 2.0.6(2~{S})-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2~{H}-chromen-6-ol

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PDB entries

Showing all 4 items

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

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

PDB-6wok:
Crystal structure of estrogen receptor alpha in complex with receptor degrader 6

PDB-7msa:
GDC-9545 in complex with estrogen receptor alpha

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