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- ChemComp-6OX: 2-[2-[2-[2,6-bis(chloranyl)phenyl]propan-2-yl]-1-[2-fluoranyl-4-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6OX
NameName: 2-[2-[2-[2,6-bis(chloranyl)phenyl]propan-2-yl]-1-[2-fluoranyl-4-[3-fluoranyl-4-(hydroxymethyl)-5-methylsulfonyl-phenyl]
Synonyms: BMS-852927

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Chemical information

Composition
Formula: C29H28Cl2F2N2O4S / Number of atoms: 68 / Formula weight: 609.511 / Formal charge: 0
Others

5jy3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6OX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JY3
History
Create componentMay 17, 2016
Initial releaseNov 2, 2016
Modify synonymsJun 5, 2020
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

CACTVS 3.385CC(C)(O)c1cn(c2ccc(cc2F)c3cc(F)c(CO)c(c3)[S](C)(=O)=O)c(n1)C(C)(C)c4c(Cl)cccc4Cl
OpenEye OEToolkits 2.0.4CC(C)(c1cn(c(n1)C(C)(C)c2c(cccc2Cl)Cl)c3ccc(cc3F)c4cc(c(c(c4)S(=O)(=O)C)CO)F)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)c1cn(c2ccc(cc2F)c3cc(F)c(CO)c(c3)[S](C)(=O)=O)c(n1)C(C)(C)c4c(Cl)cccc4Cl
OpenEye OEToolkits 2.0.4CC(C)(c1cn(c(n1)C(C)(C)c2c(cccc2Cl)Cl)c3ccc(cc3F)c4cc(c(c(c4)S(=O)(=O)C)CO)F)O

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InChI

InChI 1.03InChI=1S/C29H28Cl2F2N2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-22(23)33)17-12-21(32)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3

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InChIKey

InChI 1.03HNAJDMYOTDNOBK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5jy3:
CRYSTAL STRUCTURE OF LXRbeta (NUCLEAR RECEPTOR SUBFAMILY 1, GROUP H, MEMBER 2) COMPLEXED WITH BMS-852927

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