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- ChemComp-HKG: 1-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: HKG
NameName: 1-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl]pyridin-2-yl}amino)-1,2,4-thiadiazol-3-yl]piperidin-1
Synonyms: AR453588

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Chemical information

Composition
Formula: C25H25N7O2S2 / Number of atoms: 61 / Formula weight: 519.642 / Formal charge: 0
Others

6e0i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HKG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E0I
History
Create componentJul 9, 2018
Initial releaseJul 10, 2019
Modify synonymsJan 15, 2020
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

ACDLabs 12.01c4(nc(Nc1ncc(cc1Oc2c(nccc2)C)Sc3ccccn3)sn4)C5CCN(CC5)C(C)=O
CACTVS 3.385CC(=O)N1CCC(CC1)c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc5cccnc5C)n2
OpenEye OEToolkits 2.0.6Cc1c(cccn1)Oc2cc(cnc2Nc3nc(ns3)C4CCN(CC4)C(=O)C)Sc5ccccn5

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CCC(CC1)c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc5cccnc5C)n2
OpenEye OEToolkits 2.0.6Cc1c(cccn1)Oc2cc(cnc2Nc3nc(ns3)C4CCN(CC4)C(=O)C)Sc5ccccn5

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InChI

InChI 1.03InChI=1S/C25H25N7O2S2/c1-16-20(6-5-11-26-16)34-21-14-19(35-22-7-3-4-10-27-22)15-28-24(21)30-25-29-23(31-36-25)18-8-12-32(13-9-18)17(2)33/h3-7,10-11,14-15,18H,8-9,12-13H2,1-2H3,(H,28,29,30,31)

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InChIKey

InChI 1.03WITGITFYEMHCEZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl]pyridin-2-yl}amino)-1,2,4-thiadiazol-3-yl]piperidin-1-yl}ethan-1-one
OpenEye OEToolkits 2.0.61-[4-[5-[[3-(2-methylpyridin-3-yl)oxy-5-pyridin-2-ylsulfanyl-pyridin-2-yl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone

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PDB entries

Showing all 1 items

PDB-6e0i:
Crystal structure of Glucokinase in complex with compound 72

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