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- ChemComp-O5B: trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: O5B
NameName: trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid

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Chemical information

Composition
Formula: C29H27F8NO5S / Number of atoms: 71 / Formula weight: 653.581 / Formal charge: 0
Others

6u25

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O5B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6U25
History
Create componentAug 20, 2019
Initial releaseNov 6, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01C2CN(C(=O)C1CCC(CC1)C(O)=O)C3CCc5cc(C(C(F)(F)F)(F)C(F)(F)F)ccc5C23S(c4ccc(cc4)F)(=O)=O
CACTVS 3.385OC(=O)[CH]1CC[CH](CC1)C(=O)N2CC[C]3([CH]2CCc4cc(ccc34)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5
OpenEye OEToolkits 2.0.7c1cc(ccc1F)S(=O)(=O)C23CCN(C2CCc4c3ccc(c4)C(C(F)(F)F)(C(F)(F)F)F)C(=O)C5CCC(CC5)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc(ccc34)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5
OpenEye OEToolkits 2.0.7c1cc(ccc1F)S(=O)(=O)[C@@]23CCN([C@@H]2CCc4c3ccc(c4)C(C(F)(F)F)(C(F)(F)F)F)C(=O)C5CCC(CC5)C(=O)O

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InChI

InChI 1.03InChI=1S/C29H27F8NO5S/c30-20-7-9-21(10-8-20)44(42,43)26-13-14-38(24(39)16-1-3-17(4-2-16)25(40)41)23(26)12-5-18-15-19(6-11-22(18)26)27(31,28(32,33)34)29(35,36)37/h6-11,15-17,23H,1-5,12-14H2,(H,40,41)/t16-,17-,23-,26-/m1/s1

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InChIKey

InChI 1.03FEJZVGPREBSBIT-NIULTJEISA-N

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SYSTEMATIC NAME

ACDLabs 12.01trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
OpenEye OEToolkits 2.0.74-[[(3~{a}~{R},9~{b}~{R})-9~{b}-(4-fluorophenyl)sulfonyl-7-[1,1,1,2,3,3,3-heptakis(fluoranyl)propan-2-yl]-2,3~{a},4,5-tetrahydro-1~{H}-benzo[e]indol-3-yl]carbonyl]cyclohexane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6u25:
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS- RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC INVERSE AGONIST

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