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- ChemComp-JGF: ~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(2-cyclobutyl-1~{H}-imid... -

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Basic information

EntryDatabase: PDB chemical components / ID: JGF
NameName: ~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide

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Chemical information

Composition
Formula: C29H26F2N4O5S / Number of atoms: 67 / Formula weight: 580.602 / Formal charge: 0
Others

7wmu

Type: non-polymer / PDB classification: HETAIN / Three letter code: JGF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WMU
History
Create componentJan 25, 2022
Initial releaseAug 10, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C3=CN(C)C(=O)c4cc(oc34)c5[nH]c(nc5)C6CCC6
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2oc(c3)c4cnc([nH]4)C5CCC5)C)Oc6ccc(cc6F)F

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SMILES CANONICAL

CACTVS 3.385CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C3=CN(C)C(=O)c4cc(oc34)c5[nH]c(nc5)C6CCC6
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2oc(c3)c4cnc([nH]4)C5CCC5)C)Oc6ccc(cc6F)F

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InChI

InChI 1.03InChI=1S/C29H26F2N4O5S/c1-3-41(37,38)34-18-8-10-24(39-25-9-7-17(30)11-22(25)31)19(12-18)21-15-35(2)29(36)20-13-26(40-27(20)21)23-14-32-28(33-23)16-5-4-6-16/h7-16,34H,3-6H2,1-2H3,(H,32,33)

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InChIKey

InChI 1.03JYMKZGYVLHFTMM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7wmu:
Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13146

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