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- ChemComp-29S: Bazedoxifene -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 29S
NameName: Bazedoxifene
Synonyms: 1-{4-[2-(azepan-1-yl)ethoxy]benzyl}-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol
Commentmedication*YM

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Chemical information

Composition
Formula: C30H34N2O3 / Number of atoms: 69 / Formula weight: 470.603 / Formal charge: 0
Others

4mnz
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 29S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MNZ
History
Create componentSep 13, 2013
Initial releaseJan 13, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01Oc1ccc(cc1)c3c(c2cc(O)ccc2n3Cc5ccc(OCCN4CCCCCC4)cc5)C
CACTVS 3.385Cc1c2cc(O)ccc2n(Cc3ccc(OCCN4CCCCCC4)cc3)c1c5ccc(O)cc5
OpenEye OEToolkits 1.7.6Cc1c2cc(ccc2n(c1c3ccc(cc3)O)Cc4ccc(cc4)OCCN5CCCCCC5)O

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SMILES CANONICAL

CACTVS 3.385Cc1c2cc(O)ccc2n(Cc3ccc(OCCN4CCCCCC4)cc3)c1c5ccc(O)cc5
OpenEye OEToolkits 1.7.6Cc1c2cc(ccc2n(c1c3ccc(cc3)O)Cc4ccc(cc4)OCCN5CCCCCC5)O

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InChI

InChI 1.03InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3

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InChIKey

InChI 1.03UCJGJABZCDBEDK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{4-[2-(azepan-1-yl)ethoxy]benzyl}-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol
OpenEye OEToolkits 1.7.61-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-indol-5-ol

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PDB entries

Showing all 2 items

PDB-4xi3:
Estrogen Receptor Alpha Ligand Binding Domain in Complex with Bazedoxifene

PDB-6psj:
Bazedoxifene in Complex with Y537S Estrogen Receptor Alpha Ligand Binding Domain

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