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- ChemComp-TUI: 2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-I... -

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Basic information

EntryDatabase: PDB chemical components / ID: TUI
NameName: 2-(4-(2-((3-(5-(pyridin-2-ylthio)thiazol-2-yl)ureido)methyl)-1H-imidazol-4-yl)phenoxy)acetic acid

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Chemical information

Composition
Formula: C21H18N6O4S2 / Number of atoms: 51 / Formula weight: 482.535 / Formal charge: 0
Others

2z6j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TUI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Z6J
History
Create componentAug 13, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=C(Nc2ncc(Sc1ncccc1)s2)NCc4nc(c3ccc(OCC(=O)O)cc3)cn4
CACTVS 3.341OC(=O)COc1ccc(cc1)c2c[nH]c(CNC(=O)Nc3sc(Sc4ccccn4)cn3)n2
OpenEye OEToolkits 1.5.0c1ccnc(c1)Sc2cnc(s2)NC(=O)NCc3[nH]cc(n3)c4ccc(cc4)OCC(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)COc1ccc(cc1)c2c[nH]c(CNC(=O)Nc3sc(Sc4ccccn4)cn3)n2
OpenEye OEToolkits 1.5.0c1ccnc(c1)Sc2cnc(s2)NC(=O)NCc3[nH]cc(n3)c4ccc(cc4)OCC(=O)O

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InChI

InChI 1.03InChI=1S/C21H18N6O4S2/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17/h1-9,11H,10,12H2,(H,23,26)(H,28,29)(H2,24,25,27,30)

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InChIKey

InChI 1.03SSXCWVOQWRUMGN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4-{2-[({[5-(pyridin-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl}amino)methyl]-1H-imidazol-4-yl}phenoxy)acetic acid
OpenEye OEToolkits 1.5.02-[4-[2-[[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]methyl]-1H-imidazol-4-yl]phenoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-2z6j:
Crystal Structure of S. pneumoniae Enoyl-Acyl Carrier Protein Reductase (FabK) in Complex with an Inhibitor

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