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- ChemComp-KE9: (E)-3-(3,5-DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2- METHYLPROPYL)-3-MET... -

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Basic information

EntryDatabase: PDB chemical components / ID: KE9
NameName: (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2- methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido(3,4-B)indol-1-yl)phenyl)acrylic acid

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Chemical information

Composition
Formula: C25H25F3N2O2 / Number of atoms: 57 / Formula weight: 442.473 / Formal charge: 0
Others

5acc

Type: non-polymer / PDB classification: HETAIN / Three letter code: KE9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ACC
History
Create componentAug 15, 2015
Initial releaseDec 16, 2015
External linksUniChem / ChemSpider / BindingDB / ChemicalBook / DrugBank / Nikkaji / PubChem / 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

CACTVS 3.385C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(C)(C)F)c4c(F)cc(C=CC(O)=O)cc4F
OpenEye OEToolkits 1.7.6CC1Cc2c3ccccc3[nH]c2C(N1CC(C)(C)F)c4c(cc(cc4F)C=CC(=O)O)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c4c(F)cc(\C=C\C(O)=O)cc4F
OpenEye OEToolkits 1.7.6C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N1CC(C)(C)F)c4c(cc(cc4F)/C=C/C(=O)O)F

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InChI

InChI 1.03InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1

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InChIKey

InChI 1.03DFBDRVGWBHBJNR-BBNFHIFMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(E)-3-[3,5-bis(fluoranyl)-4-[(1R,3R)-2-(2-fluoranyl-2-methyl-propyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

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PDB entries

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PDB-5acc:
A Novel Oral Selective Estrogen Receptor Down-regulator, AZD9496, drives Tumour Growth Inhibition in Estrogen Receptor positive and ESR1 Mutant Models

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