5LR

5-(4-chlorophenyl)-~{N}-[3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)propyl]-4-methyl-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine

Created:	2015-10-20
Last modified:	2016-03-30

Find Related PDB Entry
1 entries where 5LR 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	0
Bond Count	56
Aromatic Bond Count	12

2D diagram of 5LR

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	5-(4-chlorophenyl)-~{N}-[3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)propyl]-4-methyl-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine
Systematic Name (OpenEye OEToolkits)	5-(4-chlorophenyl)-~{N}-[3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)propyl]-4-methyl-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine
Formula	C₂₂ H₂₄ Cl N₃ O₂ S
Molecular Weight	429.963
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC1=C(c2ccc(Cl)cc2)[S](=O)(=O)N=C1NCCCN3CCc4ccccc4C3
SMILES	OpenEye OEToolkits	2.0.4	CC1=C(S(=O)(=O)N=C1NCCCN2CCc3ccccc3C2)c4ccc(cc4)Cl
Canonical SMILES	CACTVS	3.385	CC1=C(c2ccc(Cl)cc2)[S](=O)(=O)N=C1NCCCN3CCc4ccccc4C3
Canonical SMILES	OpenEye OEToolkits	2.0.4	CC1=C(S(=O)(=O)N=C1NCCCN2CCc3ccccc3C2)c4ccc(cc4)Cl
InChI	InChI	1.03	InChI=1S/C22H24ClN3O2S/c1-16-21(18-7-9-20(23)10-8-18)29(27,28)25-22(16)24-12-4-13-26-14-11-17-5-2-3-6-19(17)15-26/h2-3,5-10H,4,11-15H2,1H3,(H,24,25)
InChIKey	InChI	1.03	MAOQHBNJMHYTOS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135809942, 22512098

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.