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- ChemComp-811: 2-[3-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 811
NameName: 2-[3-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-chloranyl-phenyl]-3-oxidanyl-azetidin-1-yl]pyridine-4-carboxylic acid
Synonyms: Cilofexor
Commentagonist*YM

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Chemical information

Composition
Formula: C28H22Cl3N3O5 / Number of atoms: 61 / Formula weight: 586.85 / Formal charge: 0
Others

7vue

Type: non-polymer / PDB classification: HETAIN / Three letter code: 811 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VUE
History
Create componentNov 10, 2021
Modify synonymsMar 8, 2022
Initial releaseMar 16, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / PubChem / PubChem_TPharma / 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

CACTVS 3.385OC(=O)c1ccnc(c1)N2CC(O)(C2)c3ccc(OCc4c(onc4c5c(Cl)cccc5Cl)C6CC6)cc3Cl
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COc4ccc(c(c4)Cl)C5(CN(C5)c6cc(ccn6)C(=O)O)O)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccnc(c1)N2CC(O)(C2)c3ccc(OCc4c(onc4c5c(Cl)cccc5Cl)C6CC6)cc3Cl
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COc4ccc(c(c4)Cl)C5(CN(C5)c6cc(ccn6)C(=O)O)O)Cl

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InChI

InChI 1.03InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36)

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InChIKey

InChI 1.03KZSKGLFYQAYZCO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7vue:
Structural insight of the molecular mechanism of cilofexor bound to FXR

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