8MR

(3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC ACID

Created:	2007-02-16
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where 8MR 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	31
Chiral Atom Count	1
Bond Count	31
Aromatic Bond Count	6

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC ACID
Systematic Name (OpenEye OEToolkits)	(3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonyl-butanoic acid
Formula	C₁₁ H₁₂ F₂ O₅ S
Molecular Weight	294.272
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)C(S(=O)(=O)c1ccc(OC)cc1)CC(=O)O
SMILES	CACTVS	3.341	COc1ccc(cc1)[S](=O)(=O)[CH](CC(O)=O)C(F)F
SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(cc1)S(=O)(=O)C(CC(=O)O)C(F)F
Canonical SMILES	CACTVS	3.341	COc1ccc(cc1)[S](=O)(=O)[C@H](CC(O)=O)C(F)F
Canonical SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(cc1)S(=O)(=O)[C@H](CC(=O)O)C(F)F
InChI	InChI	1.03	InChI=1S/C11H12F2O5S/c1-18-7-2-4-8(5-3-7)19(16,17)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)/t9-/m1/s1
InChIKey	InChI	1.03	OBQLOVWIRUXBAW-SECBINFHSA-N

Drug Info: DrugBank

DrugBank ID	DB07285
Name	(3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC ACID
Groups	experimental
Synonyms	(3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC ACID

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Matrix metalloproteinase-9	MSLWQPLVLVLLVLGCCFAAPRQRQSTLVLFPGDLRTNLTDRQLAEEYLY...	unknown

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