ISF

P-(2'-IODO-5'-THENOYL)HYDROTROPIC ACID

Created:	1999-07-08
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where ISF is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	1
Bond Count	31
Aromatic Bond Count	11

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	P-(2'-IODO-5'-THENOYL)HYDROTROPIC ACID
Systematic Name (OpenEye OEToolkits)	(2S)-2-[4-(5-iodothiophen-2-yl)carbonylphenyl]propanoic acid
Formula	C₁₄ H₁₁ I O₃ S
Molecular Weight	386.205
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1ccc(cc1)C(C(=O)O)C)c2sc(I)cc2
SMILES	CACTVS	3.341	C[CH](C(O)=O)c1ccc(cc1)C(=O)c2sc(I)cc2
SMILES	OpenEye OEToolkits	1.5.0	CC(c1ccc(cc1)C(=O)c2ccc(s2)I)C(=O)O
Canonical SMILES	CACTVS	3.341	C[C@H](C(O)=O)c1ccc(cc1)C(=O)c2sc(I)cc2
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H](c1ccc(cc1)C(=O)c2ccc(s2)I)C(=O)O
InChI	InChI	1.03	InChI=1S/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)/t8-/m0/s1
InChIKey	InChI	1.03	UIZPHGUBGPJBAR-QMMMGPOBSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB03752
Name	P-(2'-Iodo-5'-Thenoyl)Hydrotropic Acid
Groups	experimental
Synonyms	P-(2'-Iodo-5'-Thenoyl)Hydrotropic Acid
Categories	Sulfur Compounds

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Prostaglandin G/H synthase 1	MSRSLLLWFLLFLLLLPPLPVLLADPGAPTPVNPCCYYPCQHQGICVRFG...	unknown	inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682