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



1NS : Atoms of Molecule

Total Number of Atoms: 46
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C01 N N N 0 4.943 2.813 0.452
2 S02 S S02 N N N 0 5.683 1.171 0.676
3 N03 N N03 N N N 0 4.398 0.128 0.614
4 C04 C C04 N N N 0 3.63 -0.016 -0.625
5 C05 C C05 N N N 0 2.765 -1.275 -0.546
6 C06 C C06 N N N 0 1.962 -1.425 -1.839
7 C07 C C07 N N N 0 1.191 -2.748 -1.814
8 C08 C C08 N N N 0 0.198 -2.731 -0.649
9 N09 N N09 N N N 0 -0.731 -1.606 -0.813
10 C10 C C10 N Y N 0 -1.723 -1.638 0.152
11 C11 C C11 N Y N 0 -2.725 -0.648 0.182
12 C12 C C12 N Y N 0 -3.709 -0.716 1.173
13 C13 C C13 N Y N 0 -4.638 0.327 1.084
14 C14 C C14 N Y N 0 -4.434 1.198 0.087
15 C15 C C15 N N N 0 -5.285 2.368 -0.192
16 N16 N N16 N N N 0 -4.991 3.184 -1.224
17 O17 O O17 N N N 0 -6.252 2.597 0.508
18 S18 S S18 N Y N 0 -3.012 0.752 -0.841
19 N19 N N19 N Y N 0 -3.644 -1.74 2.057
20 C20 C C20 N Y N 0 -2.693 -2.636 1.987
21 N21 N N21 N Y N 0 -1.75 -2.603 1.06
22 C22 C C22 N N N 0 -0.019 -0.322 -0.793
23 C23 C C23 N N N 0 0.968 -0.266 -1.962
24 O24 O O24 N N N 0 6.472 0.822 -0.453
25 O25 O O25 N N N 0 6.188 1.028 1.996
26 H1 H H1 N N N 0 4.227 3.001 1.252
27 H2 H H2 N N N 0 5.726 3.571 0.479
28 H3 H H3 N N N 0 4.432 2.853 -0.51
29 H4 H H4 N N N 0 4.155 -0.389 1.398
30 H5 H H5 N N N 0 2.99 0.857 -0.758
31 H6 H H6 N N N 0 4.314 -0.097 -1.469
32 H7 H H7 N N N 0 3.404 -2.147 -0.412
33 H8 H H8 N N N 0 2.081 -1.193 0.299
34 H9 H H9 N N N 0 2.641 -1.415 -2.692
35 H10 H H10 N N N 0 0.651 -2.872 -2.752
36 H11 H H11 N N N 0 1.891 -3.573 -1.684
37 H12 H H12 N N N 0 -0.362 -3.666 -0.637
38 H13 H H13 N N N 0 0.741 -2.621 0.289
39 H14 H H14 N N N 0 -5.464 0.424 1.773
40 H15 H H15 N N N 0 -4.219 3.001 -1.782
41 H16 H H16 N N N 0 -5.551 3.954 -1.408
42 H17 H H17 N N N 0 -2.679 -3.435 2.712
43 H18 H H18 N N N 0 -0.737 0.493 -0.885
44 H19 H H19 N N N 0 0.525 -0.223 0.146
45 H20 H H20 N N N 0 1.507 0.68 -1.938
46 H21 H H21 N N N 0 0.423 -0.352 -2.902



1NS : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O25 S02 O S doub 1.4205189 N N
2 O24 S02 O S doub 1.4209021 N N
3 N03 S02 N S sing 1.6561757 N N
4 N03 C04 N C sing 1.4648143 N N
5 S02 C01 S C sing 1.8149215 N N
6 C04 C05 C C sing 1.5295578 N N
7 C05 C06 C C sing 1.5294306 N N
8 C06 C07 C C sing 1.5314683 N N
9 C06 C23 C C sing 1.5318114 N N
10 C07 C08 C C sing 1.53087 N N
11 C23 C22 C C sing 1.530969 N N
12 C08 N09 C N sing 1.4681833 N N
13 C22 N09 C N sing 1.4683324 N N
14 N09 C10 N C sing 1.3843095 N N
15 O17 C15 O C doub 1.215537 N N
16 S18 C11 S C sing 1.7575262 N Y
17 S18 C14 S C sing 1.755615 N Y
18 C10 C11 C C doub 1.4089017 N Y
19 C10 N21 C N sing 1.3252993 N Y
20 C11 C12 C C sing 1.3981992 N Y
21 C15 C14 C C sing 1.4734117 N N
22 C15 N16 C N sing 1.3480786 N N
23 C14 C13 C C doub 1.3395021 N Y
24 N21 C20 N C doub 1.3227497 N Y
25 C12 C13 C C sing 1.3995752 N Y
26 C12 N19 C N doub 1.3543475 N Y
27 C20 N19 C N sing 1.3084788 N Y
28 C01 H1 C H sing 1.0899541 N N
29 C01 H2 C H sing 1.0901294 N N
30 C01 H3 C H sing 1.0900298 N N
31 N03 H4 N H sing 0.9700484 N N
32 C04 H5 C H sing 1.0906044 N N
33 C04 H6 C H sing 1.0893819 N N
34 C05 H7 C H sing 1.0893397 N N
35 C05 H8 C H sing 1.0902317 N N
36 C06 H9 C H sing 1.0902982 N N
37 C07 H10 C H sing 1.0894127 N N
38 C07 H11 C H sing 1.0897362 N N
39 C08 H12 C H sing 1.08994 N N
40 C08 H13 C H sing 1.0894003 N N
41 C13 H14 C H sing 1.0800028 N N
42 N16 H15 N H sing 0.96996754 N N
43 N16 H16 N H sing 0.9697195 N N
44 C20 H17 C H sing 1.0789912 N N
45 C22 H18 C H sing 1.0900519 N N
46 C22 H19 C H sing 1.0897055 N N
47 C23 H20 C H sing 1.0890422 N N
48 C23 H21 C H sing 1.0899638 N N



1NS : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1NS 4jt9 Open in New Window Bound ligand 1 1