7V1

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

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

Find Related PDB Entry
1 entries where 7V1 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	64
Chiral Atom Count	0
Bond Count	66
Aromatic Bond Count	17

2D diagram of 7V1

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	6-[2-({[4-(furan-2-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid
Systematic Name (OpenEye OEToolkits)	6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-propan-2-yl-amino]methyl]phenoxy]hexanoic acid
Formula	C₂₇ H₃₁ N O₅
Molecular Weight	449.539
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3c(CN(C(C)C)C(c1ccc(cc1)c2ccco2)=O)c(OCCCCCC(=O)O)ccc3
SMILES	CACTVS	3.385	CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3occc3
SMILES	OpenEye OEToolkits	2.0.6	CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccco3
Canonical SMILES	CACTVS	3.385	CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3occc3
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccco3
InChI	InChI	1.03	InChI=1S/C27H31NO5/c1-20(2)28(27(31)22-15-13-21(14-16-22)24-11-8-18-33-24)19-23-9-5-6-10-25(23)32-17-7-3-4-12-26(29)30/h5-6,8-11,13-16,18,20H,3-4,7,12,17,19H2,1-2H3,(H,29,30)
InChIKey	InChI	1.03	XNLSXTBQKZPGIP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	117629789

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.