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- ChemComp-JFL: 2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: JFL
NameName: 2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one

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Chemical information

Composition
Formula: C32H32FN3O4 / Number of atoms: 72 / Formula weight: 541.613 / Formal charge: 0
Others

7wjs

Type: non-polymer / PDB classification: HETAIN / Three letter code: JFL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WJS
History
Create componentJan 18, 2022
Modify coordinatesJan 25, 2022
Initial releaseAug 10, 2022
External linksUniChem / ChemSpider / PubChem / 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 3.385CN1C=C(c2oc(cc2C1=O)c3[nH]c(nc3)C4CCC4)c5cc(ccc5Oc6c(C)cc(F)cc6C)C(C)(C)O
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)c4c3oc(c4)c5cnc([nH]5)C6CCC6)C)C(C)(C)O)C)F

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SMILES CANONICAL

CACTVS 3.385CN1C=C(c2oc(cc2C1=O)c3[nH]c(nc3)C4CCC4)c5cc(ccc5Oc6c(C)cc(F)cc6C)C(C)(C)O
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)c4c3oc(c4)c5cnc([nH]5)C6CCC6)C)C(C)(C)O)C)F

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InChI

InChI 1.03InChI=1S/C32H32FN3O4/c1-17-11-21(33)12-18(2)28(17)39-26-10-9-20(32(3,4)38)13-22(26)24-16-36(5)31(37)23-14-27(40-29(23)24)25-15-34-30(35-25)19-7-6-8-19/h9-16,19,38H,6-8H2,1-5H3,(H,34,35)

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InChIKey

InChI 1.03IIHWPMZRWLVJKK-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7wjs:
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y13157

PDB-7wmq:
Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13157

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