7UA

6-[2-({cyclopropyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid

Created:	2016-12-06
Last modified:	2017-03-22

Find Related PDB Entry
1 entries where 7UA is found as a standalone ligand

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	62
Chiral Atom Count	0
Bond Count	65
Aromatic Bond Count	17

2D diagram of 7UA

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	6-[2-({cyclopropyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
Systematic Name (OpenEye OEToolkits)	6-[2-[[cyclopropyl-[4-(furan-3-yl)phenyl]carbonyl-amino]methyl]phenoxy]hexanoic acid
Formula	C₂₇ H₂₉ N O₅
Molecular Weight	447.523
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4c(CN(C1CC1)C(c3ccc(c2cocc2)cc3)=O)c(ccc4)OCCCCCC(O)=O
SMILES	CACTVS	3.385	OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cocc4
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4ccoc4)OCCCCCC(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cocc4
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4ccoc4)OCCCCCC(=O)O
InChI	InChI	1.03	InChI=1S/C27H29NO5/c29-26(30)8-2-1-5-16-33-25-7-4-3-6-22(25)18-28(24-13-14-24)27(31)21-11-9-20(10-12-21)23-15-17-32-19-23/h3-4,6-7,9-12,15,17,19,24H,1-2,5,8,13-14,16,18H2,(H,29,30)
InChIKey	InChI	1.03	JXTGKWHQFWZAGE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	86281685

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.