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- ChemComp-TKJ: 4-{(3R)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrro... -

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Basic information

EntryDatabase: PDB chemical components / ID: TKJ
NameName: 4-{(3R)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrrolidine-1-carbonyl}-1lambda~6~-thiane-1,1-dione

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Chemical information

Composition
Formula: C29H30FNO6S2 / Number of atoms: 69 / Formula weight: 571.68 / Formal charge: 0
Others

6w9j
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: TKJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W9J
History
Create componentMar 24, 2020
Initial releaseApr 29, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01C5(C(=O)N4CC(S(c1ccc(F)cc1)(=O)=O)(c3ccc(OCc2ccccc2)cc3)CC4)CCS(CC5)(=O)=O
CACTVS 3.385Fc1ccc(cc1)[S](=O)(=O)[C]2(CCN(C2)C(=O)C3CC[S](=O)(=O)CC3)c4ccc(OCc5ccccc5)cc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)COc2ccc(cc2)C3(CCN(C3)C(=O)C4CCS(=O)(=O)CC4)S(=O)(=O)c5ccc(cc5)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(cc1)[S](=O)(=O)[C@]2(CCN(C2)C(=O)C3CC[S](=O)(=O)CC3)c4ccc(OCc5ccccc5)cc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)COc2ccc(cc2)[C@@]3(CCN(C3)C(=O)C4CCS(=O)(=O)CC4)S(=O)(=O)c5ccc(cc5)F

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InChI

InChI 1.03InChI=1S/C29H30FNO6S2/c30-25-8-12-27(13-9-25)39(35,36)29(16-17-31(21-29)28(32)23-14-18-38(33,34)19-15-23)24-6-10-26(11-7-24)37-20-22-4-2-1-3-5-22/h1-13,23H,14-21H2/t29-/m0/s1

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InChIKey

InChI 1.03GHRPDEFVTTUXKB-LJAQVGFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{(3R)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrrolidine-1-carbonyl}-1lambda~6~-thiane-1,1-dione
OpenEye OEToolkits 2.0.7[1,1-bis(oxidanylidene)thian-4-yl]-[(3~{R})-3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methanone

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PDB entries

Showing all 1 items

PDB-6w9h:
SUBSTITUTED BENZYLOXYTRICYCLIC COMPOUNDS AS RETINOIC ACID-RELATED ORPHAN RECEPTOR GAMMA T AGONISTS

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