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- ChemComp-U6D: (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethox... -

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Basic information

EntryDatabase: PDB chemical components / ID: U6D
NameName: (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline

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Chemical information

Composition
Formula: C28H33F4N3O / Number of atoms: 69 / Formula weight: 503.575 / Formal charge: 0
Others

6wok

Type: non-polymer / PDB classification: HETAIN / Three letter code: U6D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WOK
History
Create componentApr 27, 2020
Initial releaseJul 1, 2020
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 12.01C5c1c(nc2c1cccc2)C(c4c(cc(OCCN3CC(CF)C3)cc4F)F)N(CC(F)(C)C)C5C
CACTVS 3.385C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(C)(C)F)c4c(F)cc(OCCN5CC(CF)C5)cc4F
OpenEye OEToolkits 2.0.7CC1Cc2c3ccccc3[nH]c2C(N1CC(C)(C)F)c4c(cc(cc4F)OCCN5CC(C5)CF)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c4c(F)cc(OCCN5CC(CF)C5)cc4F
OpenEye OEToolkits 2.0.7C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N1CC(C)(C)F)c4c(cc(cc4F)OCCN5CC(C5)CF)F

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InChI

InChI 1.03InChI=1S/C28H33F4N3O/c1-17-10-21-20-6-4-5-7-24(20)33-26(21)27(35(17)16-28(2,3)32)25-22(30)11-19(12-23(25)31)36-9-8-34-14-18(13-29)15-34/h4-7,11-12,17-18,27,33H,8-10,13-16H2,1-3H3/t17-,27-/m1/s1

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InChIKey

InChI 1.03YENNSFZGAPUOQB-XGCWNURASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline
OpenEye OEToolkits 2.0.7(1~{R},3~{R})-1-[2,6-bis(fluoranyl)-4-[2-[3-(fluoranylmethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoranyl-2-methyl-propyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

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PDB entries

Showing all 1 items

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

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