Chemical Components in the PDB

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1NS : Summary

Code

1NS

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide
OpenEye OEToolkits 1.7.6 4-[4-[2-(methylsulfonylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide

Formula

C15 H21 N5 O3 S2

Formal charge

0

Molecular weight

383.489 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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)

IUPAC InChI key

BKOWIHMCGFRARN-UHFFFAOYSA-N
1NS

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-05

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned