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- ChemComp-GE5: 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: GE5
NameName: 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide

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Chemical information

Composition
Formula: C31H26FN5O3S / Number of atoms: 67 / Formula weight: 567.633 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: GE5 / Ideal coordinates details: Corina
History
Create componentSep 13, 2018
Initial releaseApr 17, 2019
External linksUniChem / ChemSpider / 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 3.385COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3sc(N=Nc4ccccc4)nc3c5ccc(F)cc5)c1
OpenEye OEToolkits 2.0.6COc1ccc(c(c1)CCC(=O)Nc2cc(ccn2)c3c(nc(s3)N=Nc4ccccc4)c5ccc(cc5)F)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3sc(N=Nc4ccccc4)nc3c5ccc(F)cc5)c1
OpenEye OEToolkits 2.0.6COc1ccc(c(c1)CCC(=O)Nc2cc(ccn2)c3c(nc(s3)/N=N/c4ccccc4)c5ccc(cc5)F)OC

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InChI

InChI 1.03InChI=1S/C31H26FN5O3S/c1-39-25-13-14-26(40-2)21(18-25)10-15-28(38)34-27-19-22(16-17-33-27)30-29(20-8-11-23(32)12-9-20)35-31(41-30)37-36-24-6-4-3-5-7-24/h3-9,11-14,16-19H,10,15H2,1-2H3,(H,33,34,38)/b37-36+

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InChIKey

InChI 1.03OCIGBTIRVZOQBN-BSRQYYOTSA-N

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PDB entries

Showing all 2 items

PDB-6hmr:
Crystal structure of human Casein Kinase I delta in complex with a photoswitchable 2-Azothiazole-based inhibitor (compound 2)

PDB-6hwu:
Crystal structure of p38alpha in complex with a photoswitchable 2-Azothiazol-based Inhibitor (compound 2)

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