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- ChemComp-XLK: (5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11... -

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Basic information

EntryDatabase: PDB chemical components / ID: XLK
NameName: (5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)

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Chemical information

Composition
Formula: C25H41FO3 / Number of atoms: 70 / Formula weight: 408.59 / Formal charge: 0
Others

8fao

Type: non-polymer / PDB classification: HETAIN / Three letter code: XLK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FAO
History
Create componentNov 29, 2022
Initial releaseDec 13, 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(O)CCC4(C)C3CC(O)C21C
CACTVS 3.385C[CH](CCC(=O)CF)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C
OpenEye OEToolkits 2.0.7CC(CCC(=O)CF)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)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](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
OpenEye OEToolkits 2.0.7C[C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

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InChI

InChI 1.06InChI=1S/C25H41FO3/c1-15(4-6-18(28)14-26)20-8-9-21-19-7-5-16-12-17(27)10-11-24(16,2)22(19)13-23(29)25(20,21)3/h15-17,19-23,27,29H,4-14H2,1-3H3/t15-,16-,17-,19+,20-,21+,22+,23+,24+,25-/m1/s1

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InChIKey

InChI 1.06OEUSHDZYFDYIIU-INXSVRIUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-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},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,12-bis(oxidanyl)-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

Showing all 1 items

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

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