1MU

3-{[2-(4-carboxyphenyl)ethyl]sulfamoyl}thiophene-2-carboxylic acid

Created:	2013-04-02
Last modified:	2014-04-30

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1 entries where 1MU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	11

2D diagram of 1MU

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Chemical Component Summary
Name	3-{[2-(4-carboxyphenyl)ethyl]sulfamoyl}thiophene-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	3-[2-(4-carboxyphenyl)ethylsulfamoyl]thiophene-2-carboxylic acid
Formula	C₁₄ H₁₃ N O₆ S₂
Molecular Weight	355.386
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1c(scc1)C(=O)O)NCCc2ccc(C(=O)O)cc2
SMILES	CACTVS	3.370	OC(=O)c1ccc(CCN[S](=O)(=O)c2ccsc2C(O)=O)cc1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CCNS(=O)(=O)c2ccsc2C(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.370	OC(=O)c1ccc(CCN[S](=O)(=O)c2ccsc2C(O)=O)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CCNS(=O)(=O)c2ccsc2C(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C14H13NO6S2/c16-13(17)10-3-1-9(2-4-10)5-7-15-23(20,21)11-6-8-22-12(11)14(18)19/h1-4,6,8,15H,5,7H2,(H,16,17)(H,18,19)
InChIKey	InChI	1.03	BTTJFJNWZFKJAU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	73659122
ChEMBL	CHEMBL3287789

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.