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- ChemComp-H09: 2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluora... -

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Basic information

EntryDatabase: PDB chemical components / ID: H09
NameName: 2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol

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Chemical information

Composition
Formula: C27H33F4N3O2 / Number of atoms: 69 / Formula weight: 507.563 / Formal charge: 0
Others

7qvj

Type: non-polymer / PDB classification: HETAIN / Three letter code: H09 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QVJ
History
Create componentFeb 4, 2022
Modify descriptorAug 22, 2022
Initial releaseFeb 1, 2023
External linksUniChem / ChemSpider / 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

CACTVS 3.385C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(F)(F)CO)c4c(C)c(OCCNCCCF)ccc4F
OpenEye OEToolkits 2.0.7Cc1c(ccc(c1C2c3c(c4ccccc4[nH]3)CC(N2CC(CO)(F)F)C)F)OCCNCCCF

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c4c(C)c(OCCNCCCF)ccc4F
OpenEye OEToolkits 2.0.7Cc1c(ccc(c1[C@@H]2c3c(c4ccccc4[nH]3)C[C@H](N2CC(CO)(F)F)C)F)OCCNCCCF

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InChI

InChI 1.06InChI=1S/C27H33F4N3O2/c1-17-14-20-19-6-3-4-7-22(19)33-25(20)26(34(17)15-27(30,31)16-35)24-18(2)23(9-8-21(24)29)36-13-12-32-11-5-10-28/h3-4,6-9,17,26,32-33,35H,5,10-16H2,1-2H3/t17-,26-/m1/s1

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InChIKey

InChI 1.06AJSOGGXGYQZCBL-WGDIFIGCSA-N

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PDB entries

Showing all 1 items

PDB-7qvj:
ESTROGEN RECEPTOR ALPHA IN COMPLEX WITH COMPOUND 29

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