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735 : Summary
Code
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735
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One-letter code
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X
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Molecule name
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2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHENOXY)PROPANOIC ACID
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Systematic names
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Formula
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C23 H21 F3 N2 O4 S
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Formal charge
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0
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Molecular weight
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478.484 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)C(Oc1ccc(cc1)CNC(=O)c2sc(nc2C)c3ccc(cc3)C(F)(F)F)(C)C |
SMILES
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CACTVS |
3.341 |
Cc1nc(sc1C(=O)NCc2ccc(OC(C)(C)C(O)=O)cc2)c3ccc(cc3)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NCc3ccc(cc3)OC(C)(C)C(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
Cc1nc(sc1C(=O)NCc2ccc(OC(C)(C)C(O)=O)cc2)c3ccc(cc3)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NCc3ccc(cc3)OC(C)(C)C(=O)O |
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IUPAC InChI | InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31) |
IUPAC InChI key | ILUPZUOBHCUBKB-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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54 (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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2007-03-21
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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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