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TUI : Summary
Code
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TUI
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One-letter code
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X
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Molecule name
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2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID
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Systematic names
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Formula
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C21 H18 N6 O4 S2
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Formal charge
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0
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Molecular weight
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482.535 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(Nc2ncc(Sc1ncccc1)s2)NCc4nc(c3ccc(OCC(=O)O)cc3)cn4 |
SMILES
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CACTVS |
3.341 |
OC(=O)COc1ccc(cc1)c2c[nH]c(CNC(=O)Nc3sc(Sc4ccccn4)cn3)n2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccnc(c1)Sc2cnc(s2)NC(=O)NCc3[nH]cc(n3)c4ccc(cc4)OCC(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
OC(=O)COc1ccc(cc1)c2c[nH]c(CNC(=O)Nc3sc(Sc4ccccn4)cn3)n2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccnc(c1)Sc2cnc(s2)NC(=O)NCc3[nH]cc(n3)c4ccc(cc4)OCC(=O)O |
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IUPAC InChI | InChI=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) |
IUPAC InChI key | SSXCWVOQWRUMGN-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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51 (33 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2007-08-13
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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