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- ChemComp-L8A: 1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexaflu... -

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Basic information

EntryDatabase: PDB chemical components / ID: L8A
NameName: 1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one

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Chemical information

Composition
Formula: C26H26F7N3O5S / Number of atoms: 68 / Formula weight: 625.556 / Formal charge: 0
Others

6nxh
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L8A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NXH
History
Create componentFeb 12, 2019
Initial releaseMar 13, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01c1c(C(C(F)(F)F)(C(F)(F)F)O)ccc(c1)C3(CN(C(=O)N2CCN(C(=O)C)CC2)CC3)S(c4ccc(F)cc4)(=O)=O
CACTVS 3.385CC(=O)N1CCN(CC1)C(=O)N2CC[C](C2)(c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)C(=O)N2CCC(C2)(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C26H26F7N3O5S/c1-17(37)34-12-14-35(15-13-34)22(38)36-11-10-23(16-36,42(40,41)21-8-6-20(27)7-9-21)18-2-4-19(5-3-18)24(39,25(28,29)30)26(31,32)33/h2-9,39H,10-16H2,1H3/t23-/m0/s1

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InChIKey

InChI 1.03LGFLFKROQCMBLV-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one
OpenEye OEToolkits 2.0.71-[4-[(3~{R})-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]pyrrolidin-1-yl]carbonylpiperazin-1-yl]ethanone

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PDB entries

Showing all 1 items

PDB-6o98:
Crystal structure of RAR-related orphan receptor C in complex with a phenyl (3-phenylpyrrolidin-3-yl)sulfone inhibitor

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