RFQ

N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide

Created:	2014-10-24
Last modified:	2015-01-14

Find Related PDB Entry
3 entries where RFQ 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	53
Chiral Atom Count	1
Bond Count	56
Aromatic Bond Count	22

2D diagram of RFQ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide
Systematic Name (OpenEye OEToolkits)	N-[3-[(1S)-1-oxidanyl-2-[3-[(C-thiophen-2-ylcarbonimidoyl)-$l^{2}-azanyl]phenoxy]ethyl]phenyl]thiophene-2-carboximidamide
Formula	C₂₄ H₂₁ N₄ O₂ S₂
Molecular Weight	461.579
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(c3cc(OCC(O)c2cccc(NC(=[N@H])c1sccc1)c2)ccc3)C(=[N@H])c4sccc4
SMILES	CACTVS	3.385	O[CH](COc1cccc([N]C(=N)c2sccc2)c1)c3cccc(NC(=N)c4sccc4)c3
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)NC(=N)c2cccs2)C(COc3cccc(c3)[N]C(=N)c4cccs4)O
Canonical SMILES	CACTVS	3.385	O[C@H](COc1cccc([N]C(=N)c2sccc2)c1)c3cccc(NC(=N)c4sccc4)c3
Canonical SMILES	OpenEye OEToolkits	1.7.6	[H]/N=C(/c1cccs1)\Nc2cccc(c2)[C@@H](COc3cccc(c3)[N]/C(=N\[H])/c4cccs4)O
InChI	InChI	1.03	InChI=1S/C24H22N4O2S2/c25-23(21-9-3-11-31-21)27-17-6-1-5-16(13-17)20(29)15-30-19-8-2-7-18(14-19)28-24(26)22-10-4-12-32-22/h1-14,20,29H,15H2,(H2,25,27)(H2,26,28)/t20-/m1/s1
InChIKey	InChI	1.03	ZCTCFQXRJWOQIL-HXUWFJFHSA-N

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.