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- ChemComp-WSR: (1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-1-[(2R)-6-fluoro-5-oxohexan-2-yl... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: WSR
NameName: (1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-1-[(2R)-6-fluoro-5-oxohexan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl hydrogen sulfate (non-preferred name)

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Chemical information

Composition
Formula: C25H41FO5S / Number of atoms: 73 / Formula weight: 472.653 / Formal charge: 0
Others

8esg

Type: non-polymer / PDB classification: HETAIN / Three letter code: WSR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8ESG
History
Create componentOct 17, 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)OS(=O)(=O)O
CACTVS 3.385C[CH](CCC(=O)CF)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O
OpenEye OEToolkits 2.0.7CC(CCC(=O)CF)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)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)O[S](O)(=O)=O
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)OS(=O)(=O)O)C)C

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InChI

InChI 1.06InChI=1S/C25H41FO5S/c1-16(4-6-18(27)15-26)21-8-9-22-20-7-5-17-14-19(31-32(28,29)30)10-12-24(17,2)23(20)11-13-25(21,22)3/h16-17,19-23H,4-15H2,1-3H3,(H,28,29,30)/t16-,17-,19-,20+,21-,22+,23+,24+,25-/m1/s1

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InChIKey

InChI 1.06MVPISWRWXKQVBV-CIQXVCGBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-1-[(2R)-6-fluoro-5-oxohexan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl hydrogen sulfate (non-preferred name)
OpenEye OEToolkits 2.0.7[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(2~{R})-6-fluoranyl-5-oxidanylidene-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

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PDB entries

Showing all 4 items

PDB-8esg:
Bile Salt Hydrolase B from Lactobacillus gasseri with covalent inhibitor bound

PDB-8esi:
Bile Salt Hydrolase from B. longum with covalent inhibitor bound

PDB-8esl:
Bile Salt Hydrolase from a Bacteroidales species with covalent inhibitor bound

PDB-8vsy:
Bile salt hydrolase from Arthrobacter citreus with covalent inhibitor AAA-10 bound

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