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- ChemComp-U4N: 2,2,2-tris(fluoranyl)-~{N}-[4-[3-[2-[[(3~{S})-piperidin-3-yl]amin... -

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Basic information

EntryDatabase: PDB chemical components / ID: U4N
NameName: 2,2,2-tris(fluoranyl)-~{N}-[4-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]ethanesulfonamide

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Chemical information

Composition
Formula: C26H25F3N6O3S / Number of atoms: 64 / Formula weight: 558.575 / Formal charge: 0
Others

7bmk

Type: non-polymer / PDB classification: HETAIN / Three letter code: U4N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BMK
History
Create componentJan 21, 2021
Initial releaseSep 29, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385FC(F)(F)C[S](=O)(=O)Nc1ccc(Oc2ncccc2c3ccnc(N[CH]4CCCNC4)n3)c5ccccc15
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(ccc2Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)NS(=O)(=O)CC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)C[S](=O)(=O)Nc1ccc(Oc2ncccc2c3ccnc(N[C@H]4CCCNC4)n3)c5ccccc15
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(ccc2Oc3c(cccn3)c4ccnc(n4)N[C@H]5CCCNC5)NS(=O)(=O)CC(F)(F)F

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InChI

InChI 1.03InChI=1S/C26H25F3N6O3S/c27-26(28,29)16-39(36,37)35-22-9-10-23(19-7-2-1-6-18(19)22)38-24-20(8-4-13-31-24)21-11-14-32-25(34-21)33-17-5-3-12-30-15-17/h1-2,4,6-11,13-14,17,30,35H,3,5,12,15-16H2,(H,32,33,34)/t17-/m0/s1

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InChIKey

InChI 1.03LVBYPSVRFGNRPW-KRWDZBQOSA-N

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PDB entries

Showing all 1 items

PDB-7bmk:
ATP-Competitive Partial Antagonists-'PAIR's-Rheostatically Modulate IRE1alpha's Kinase Helix-alphaC to Segregate its RNase-Mediated Biological Outputs

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