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- ChemComp-WU9: (5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-(2-{2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: WU9
NameName: (5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)

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Chemical information

Composition
Formula: C32H51FO4 / Number of atoms: 88 / Formula weight: 518.743 / Formal charge: 0
Others

8etk

Type: non-polymer / PDB classification: HETAIN / Three letter code: WU9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8ETK
History
Create componentOct 19, 2022
Initial releaseNov 1, 2023
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 12.01FCC(=O)CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OCCOCCOCC#C
CACTVS 3.385C[CH](CCC(=O)CF)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)OCCOCCOCC#C
OpenEye OEToolkits 2.0.7CC(CCC(=O)CF)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OCCOCCOCC#C)C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCC(=O)CF)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCCOCCOCC#C
OpenEye OEToolkits 2.0.7C[C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OCCOCCOCC#C)C)C

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InChI

InChI 1.06InChI=1S/C32H51FO4/c1-5-16-35-17-18-36-19-20-37-26-12-14-31(3)24(21-26)7-9-27-29-11-10-28(23(2)6-8-25(34)22-33)32(29,4)15-13-30(27)31/h1,23-24,26-30H,6-22H2,2-4H3/t23-,24-,26-,27+,28-,29+,30+,31+,32-/m1/s1

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InChIKey

InChI 1.06SORPIYTZLRHZCE-XONLEZLMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
OpenEye OEToolkits 2.0.7(5~{R})-5-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-[2-(2-prop-2-ynoxyethoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-1-fluoranyl-hexan-2-one

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PDB entries

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PDB-8etk:
Bile salt hydrolase A from Lactobacillus gasseri bound to covalent probe

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