NR9

(5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one

Created:	2010-07-02
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where NR9 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	37
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	16

2D diagram of NR9

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one
Systematic Name (OpenEye OEToolkits)	(5Z)-5-(quinolin-6-ylmethylidene)-2-(thiophen-2-ylmethylamino)-1,3-thiazol-4-one
Formula	C₁₈ H₁₃ N₃ O S₂
Molecular Weight	351.445
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1N=C(S/C1=C\c3cc2cccnc2cc3)NCc4sccc4
SMILES	CACTVS	3.370	O=C1N=C(NCc2sccc2)SC1=Cc3ccc4ncccc4c3
SMILES	OpenEye OEToolkits	1.7.0	c1cc2cc(ccc2nc1)C=C3C(=O)N=C(S3)NCc4cccs4
Canonical SMILES	CACTVS	3.370	O=C\1N=C(NCc2sccc2)SC\1=C\c3ccc4ncccc4c3
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc2cc(ccc2nc1)/C=C\3/C(=O)N=C(S3)NCc4cccs4
InChI	InChI	1.03	InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)/b16-10-
InChIKey	InChI	1.03	XOLMRFUGOINFDQ-YBEGLDIGSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL393929
PubChem	11631681, 135400873
ChEMBL	CHEMBL393929

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.