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- ChemComp-5VC: 4-(3-chloranyl-2-fluoranyl-phenoxy)-1-[[6-(1,3-thiazol-2-ylamino)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5VC
NameName: 4-(3-chloranyl-2-fluoranyl-phenoxy)-1-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]cyclohexane-1-carboxylic acid
Synonyms: MK-5108

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Chemical information

Composition
Formula: C22H21ClFN3O3S / Number of atoms: 52 / Formula weight: 461.937 / Formal charge: 0
Others

5ew9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5VC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EW9
History
Create componentDec 8, 2015
Initial releaseJan 20, 2016
Modify synonymsJun 5, 2020
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 3.385OC(=O)[C]1(CC[CH](CC1)Oc2cccc(Cl)c2F)Cc3cccc(Nc4sccn4)n3
OpenEye OEToolkits 2.0.4c1cc(nc(c1)Nc2nccs2)CC3(CCC(CC3)Oc4cccc(c4F)Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@]1(CC[C@@H](CC1)Oc2cccc(Cl)c2F)Cc3cccc(Nc4sccn4)n3
OpenEye OEToolkits 2.0.4c1cc(nc(c1)Nc2nccs2)CC3(CCC(CC3)Oc4cccc(c4F)Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22-

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InChIKey

InChI 1.03LCVIRAZGMYMNNT-VVONHTQRSA-N

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PDB entries

Showing all 1 items

PDB-5ew9:
Crystal Structure of Aurora A Kinase Domain Bound to MK-5108

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