1NS

4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide

Created:	2013-04-05
Last modified:	2013-04-24

Find Related PDB Entry
2 entries where 1NS 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	46
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	10

2D diagram of 1NS

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide
Systematic Name (OpenEye OEToolkits)	4-[4-[2-(methylsulfonylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
Formula	C₁₅ H₂₁ N₅ O₃ S₂
Molecular Weight	383.489
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(NCCC3CCN(c2ncnc1c2sc(c1)C(=O)N)CC3)C
SMILES	CACTVS	3.370	C[S](=O)(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O
SMILES	OpenEye OEToolkits	1.7.6	CS(=O)(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(=O)N)ncn2
Canonical SMILES	CACTVS	3.370	C[S](=O)(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CS(=O)(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(=O)N)ncn2
InChI	InChI	1.03	InChI=1S/C15H21N5O3S2/c1-25(22,23)19-5-2-10-3-6-20(7-4-10)15-13-11(17-9-18-15)8-12(24-13)14(16)21/h8-10,19H,2-7H2,1H3,(H2,16,21)
InChIKey	InChI	1.03	BKOWIHMCGFRARN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2338810
PubChem	71304815
ChEMBL	CHEMBL2338810

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.