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- ChemComp-F0H: [(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[4-[1-[(1~{S})-1-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: F0H
NameName: [(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[4-[1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-2-oxidanylidene-pyridin-4-yl]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate

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Chemical information

Composition
Formula: C35H34ClFN6O4 / Number of atoms: 81 / Formula weight: 657.134 / Formal charge: 0
Others

6gjb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F0H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GJB
History
Create componentMay 16, 2018
Initial releaseJan 2, 2019
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 3.385OC[CH](N1C=CC(=CC1=O)c2ccnc(Nc3ccnc(c3)C#CCCNC(=O)O[CH]4CCCC=CCC4)n2)c5ccc(Cl)c(F)c5
OpenEye OEToolkits 2.0.6c1cc(c(cc1C(CO)N2C=CC(=CC2=O)c3ccnc(n3)Nc4ccnc(c4)C#CCCNC(=O)OC5CCCC=CCC5)F)Cl

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SMILES CANONICAL

CACTVS 3.385OC[C@@H](N1C=CC(=CC1=O)c2ccnc(Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CCC\C=C/CC4)n2)c5ccc(Cl)c(F)c5
OpenEye OEToolkits 2.0.6c1cc(c(cc1[C@@H](CO)N2C=CC(=CC2=O)c3ccnc(n3)Nc4ccnc(c4)C#CCCNC(=O)O[C@@H]5CCC/C=C\CC5)F)Cl

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InChI

InChI 1.03InChI=1S/C35H34ClFN6O4/c36-29-12-11-25(20-30(29)37)32(23-44)43-19-15-24(21-33(43)45)31-14-18-39-34(42-31)41-27-13-17-38-26(22-27)8-6-7-16-40-35(46)47-28-9-4-2-1-3-5-10-28/h1-2,11-15,17-22,28,32,44H,3-5,7,9-10,16,23H2,(H,40,46)(H,38,39,41,42)/b2-1-/t28-,32+/m0/s1

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InChIKey

InChI 1.03ORLWNASDTJFKIF-ABXFUJLBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[4-[1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-2-oxidanylidene-pyridin-4-yl]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate

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PDB entries

Showing all 1 items

PDB-6gjb:
Erk2 signalling protein

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