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- ChemComp-J8C: 1-[[4-[(~{E})-~{N}-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]metho... -

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Basic information

EntryDatabase: PDB chemical components / ID: J8C
NameName: 1-[[4-[(~{E})-~{N}-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-~{C}-methyl-carbonimidoyl]-2-ethyl-phenyl]methyl]azetidine-3-carboxylic acid

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Chemical information

Composition
Formula: C29H35F3N2O3 / Number of atoms: 72 / Formula weight: 516.595 / Formal charge: 0
OthersType: non-polymer / PDB classification: HETAIN / Three letter code: J8C / Ideal coordinates details: Corina
History
Create componentApr 23, 2021
Initial releaseSep 29, 2021
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 3.385CCc1cc(ccc1CN2CC(C2)C(O)=O)C(C)=NOCc3ccc(C4CCCCC4)c(c3)C(F)(F)F
OpenEye OEToolkits 2.0.7CCc1cc(ccc1CN2CC(C2)C(=O)O)C(=NOCc3ccc(c(c3)C(F)(F)F)C4CCCCC4)C

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SMILES CANONICAL

CACTVS 3.385CCc1cc(ccc1CN2CC(C2)C(O)=O)/C(C)=N/OCc3ccc(C4CCCCC4)c(c3)C(F)(F)F
OpenEye OEToolkits 2.0.7CCc1cc(ccc1CN2CC(C2)C(=O)O)/C(=N/OCc3ccc(c(c3)C(F)(F)F)C4CCCCC4)/C

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InChI

InChI 1.03InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+

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InChIKey

InChI 1.03KIHYPELVXPAIDH-HNSNBQBZSA-N

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PDB entries

Showing all 4 items

PDB-7eo4:
Cryo-EM of Sphingosine 1-phosphate receptor 1 / Gi complex bound to BAF312

PDB-7evy:
Cryo-EM structure of siponimod -bound Sphingosine-1-phosphate receptor 1 in complex with Gi protein

PDB-7ew1:
Cryo-EM structure of siponimod -bound Sphingosine-1-phosphate receptor 5 in complex with Gi protein

PDB-7td4:
Sphingosine-1-phosphate receptor 1-Gi complex bound to Siponimod

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