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- ChemComp-C7B: 2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylami... -

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Basic information

EntryDatabase: PDB chemical components / ID: C7B
NameName: 2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide
Synonyms: ISRIB
Commentinhibitor*YM

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Chemical information

Composition
Formula: C22H24Cl2N2O4 / Number of atoms: 54 / Formula weight: 451.343 / Formal charge: 0
Others

6ezo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C7B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EZO
History
Create componentNov 16, 2017
Initial releaseMar 28, 2018
Other modificationSep 5, 2019
Modify synonymsJan 26, 2020
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / Nikkaji / 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 3.385Clc1ccc(OCC(=O)N[CH]2CC[CH](CC2)NC(=O)COc3ccc(Cl)cc3)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1OCC(=O)NC2CCC(CC2)NC(=O)COc3ccc(cc3)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(OCC(=O)N[C@H]2CC[C@@H](CC2)NC(=O)COc3ccc(Cl)cc3)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1OCC(=O)NC2CCC(CC2)NC(=O)COc3ccc(cc3)Cl)Cl

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InChI

InChI 1.03InChI=1S/C22H24Cl2N2O4/c23-15-1-9-19(10-2-15)29-13-21(27)25-17-5-7-18(8-6-17)26-22(28)14-30-20-11-3-16(24)4-12-20/h1-4,9-12,17-18H,5-8,13-14H2,(H,25,27)(H,26,28)/t17-,18-

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InChIKey

InChI 1.03HJGMCDHQPXTGAV-IYARVYRRSA-N

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PDB entries

Showing all 5 items

PDB-6caj:
Electron cryo-microscopy of the eukaryotic translation initiation factor 2B from Homo sapiens

PDB-6ezo:
Eukaryotic initiation factor EIF2B in complex with ISRIB

PDB-6o81:
Electron cryo-microscopy of the eukaryotic translation initiation factor 2B bound to translation initiation factor 2 from Homo sapiens

PDB-6o85:
Electron cryo-microscopy of the eukaryotic translation initiation factor 2B bound to eukaryotic translation initiation factor 2 from Homo sapiens

PDB-7l7g:
Electron cryo-microscopy of the eukaryotic translation initiation factor 2B from Homo sapiens (updated model of PDB ID: 6CAJ)

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