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- ChemComp-Z8G: N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-he... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z8G
NameName: N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide

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Chemical information

Composition
Formula: C26H25F8NO4S / Number of atoms: 65 / Formula weight: 599.533 / Formal charge: 0
Others

7kqj

Type: non-polymer / PDB classification: HETAIN / Three letter code: Z8G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KQJ
History
Create componentNov 17, 2020
Initial releaseFeb 24, 2021
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 12.01c1(C(C(F)(F)F)(F)C(F)(F)F)cc2c(cc1)C3(C(CC2)C(CC3)NC(=O)C(O)(C)C)S(=O)(c4ccc(cc4)F)=O
CACTVS 3.385CC(C)(O)C(=O)N[CH]1CC[C]2([CH]1CCc3cc(ccc23)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7CC(C)(C(=O)NC1CCC2(C1CCc3c2ccc(c3)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c4ccc(cc4)F)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc3cc(ccc23)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7CC(C)(C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc3c2ccc(c3)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c4ccc(cc4)F)O

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InChI

InChI 1.03InChI=1S/C26H25F8NO4S/c1-22(2,37)21(36)35-20-11-12-23(40(38,39)17-7-5-16(27)6-8-17)18-10-4-15(13-14(18)3-9-19(20)23)24(28,25(29,30)31)26(32,33)34/h4-8,10,13,19-20,37H,3,9,11-12H2,1-2H3,(H,35,36)/t19-,20+,23+/m0/s1

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InChIKey

InChI 1.03JZUVTKBHDNIOHD-MIZPHKNDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide
OpenEye OEToolkits 2.0.7~{N}-[(3~{R},3~{a}~{S},9~{b}~{S})-9~{b}-(4-fluorophenyl)sulfonyl-7-[1,1,1,2,3,3,3-heptakis(fluoranyl)propan-2-yl]-1,2,3,3~{a},4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-methyl-2-oxidanyl-propanamide

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PDB entries

Showing all 1 items

PDB-7kqj:
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692) IN COMPLEX WITH A NOVEL TRICYCLIC-CARBOCYLIC RORGT INVERSE AGONIST

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