Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

1NR : Summary

Code

1NR

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C19 H27 N5 O2 S

Formal charge

0

Molecular weight

389.515 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCC3CCN(c2ncnc1c2sc(c1)C(=O)N)CC3)C(C)(C)C
SMILES CACTVS 3.370 CC(C)(C)C(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)C(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(=O)N)ncn2
Canonical SMILES CACTVS 3.370 CC(C)(C)C(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)C(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(=O)N)ncn2

IUPAC InChI

InChI=1S/C19H27N5O2S/c1-19(2,3)18(26)21-7-4-12-5-8-24(9-6-12)17-15-13(22-11-23-17)10-14(27-15)16(20)25/h10-12H,4-9H2,1-3H3,(H2,20,25)(H,21,26)

IUPAC InChI key

NSPKBHVNVJWICU-UHFFFAOYSA-N
1NR

wwPDB Information

Atom count

54 (27 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



1NR : Atoms of Molecule

Total Number of Atoms: 54
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAY C CAY N N N 0 8.113 1.866 -0.877
2 CAX C CAX N N N 0 7.35 0.933 0.064
3 CAZ C CAZ N N N 0 8.095 -0.398 0.178
4 CBA C CBA N N N 0 7.244 1.579 1.447
5 CAA C CAA N N N 0 5.967 0.689 -0.483
6 OAC O OAC N N N 0 5.625 1.21 -1.523
7 NAB N NAB N N N 0 5.109 -0.109 0.185
8 CAD C CAD N N N 0 3.765 -0.346 -0.347
9 CAE C CAE N N N 0 3.001 -1.279 0.595
10 CAF C CAF N N N 0 1.597 -1.527 0.039
11 CAK C CAK N N N 0 0.876 -2.557 0.913
12 CAJ C CAJ N N N 0 -0.548 -2.756 0.389
13 CAG C CAG N N N 0 0.805 -0.217 0.049
14 CAH C CAH N N N 0 -0.617 -0.483 -0.45
15 NAI N NAI N N N 0 -1.265 -1.474 0.419
16 C6 C C6 N Y N 0 -2.595 -1.642 0.074
17 N1 N N1 N Y N 0 -3.067 -2.844 -0.227
18 C2 C C2 N Y N 0 -4.337 -3.009 -0.556
19 N3 N N3 N Y N 0 -5.189 -2.018 -0.604
20 C4 C C4 N Y N 0 -4.807 -0.751 -0.314
21 CAR C CAR N Y N 0 -5.56 0.429 -0.308
22 C5 C C5 N Y N 0 -3.472 -0.539 0.044
23 SAT S SAT N Y N 0 -3.213 1.166 0.381
24 CAS C CAS N Y N 0 -4.891 1.54 0.026
25 CAU C CAU N N N 0 -5.483 2.887 0.096
26 OAV O OAV N N N 0 -6.661 3.047 -0.161
27 NAW N NAW N N N 0 -4.719 3.941 0.444
28 H1 H H1 N N N 0 8.188 1.406 -1.863
29 H2 H H2 N N N 0 7.582 2.814 -0.959
30 H3 H H3 N N N 0 9.113 2.043 -0.482
31 H4 H H4 N N N 0 9.095 -0.222 0.574
32 H5 H H5 N N N 0 7.551 -1.063 0.85
33 H6 H H6 N N N 0 8.17 -0.858 -0.807
34 H7 H H7 N N N 0 6.713 2.527 1.366
35 H8 H H8 N N N 0 6.7 0.914 2.118
36 H9 H H9 N N N 0 8.244 1.755 1.843
37 H10 H H10 N N N 0 5.382 -0.525 1.017
38 H11 H H11 N N N 0 3.234 0.602 -0.428
39 H12 H H12 N N N 0 3.84 -0.806 -1.332
40 H13 H H13 N N N 0 3.533 -2.227 0.676
41 H14 H H14 N N N 0 2.926 -0.819 1.58
42 H15 H H15 N N N 0 1.67 -1.903 -0.981
43 H16 H H16 N N N 0 1.413 -3.505 0.876
44 H17 H H17 N N N 0 0.839 -2.199 1.942
45 H18 H H18 N N N 0 -0.51 -3.127 -0.635
46 H19 H H19 N N N 0 -1.069 -3.478 1.017
47 H20 H H20 N N N 0 0.766 0.177 1.064
48 H21 H H21 N N N 0 1.29 0.507 -0.605
49 H22 H H22 N N N 0 -1.189 0.445 -0.431
50 H23 H H23 N N N 0 -0.579 -0.865 -1.471
51 H28 H H28 N N N 0 -5.109 4.828 0.49
52 H24 H H24 N N N 0 -4.685 -4.003 -0.796
53 H25 H H25 N N N 0 -6.611 0.442 -0.557
54 H27 H H27 N N N 0 -3.779 3.813 0.649



1NR : Chemical Bonds

Total Number of Bonds: 56
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAY CAX C C sing 1.53 N N
2 CAX CAZ C C sing 1.53 N N
3 CAX CBA C C sing 1.53 N N
4 CAX CAA C C sing 1.51 N N
5 CAA OAC C O doub 1.21 N N
6 CAA NAB C N sing 1.35 N N
7 NAB CAD N C sing 1.46 N N
8 CAD CAE C C sing 1.53 N N
9 CAE CAF C C sing 1.53 N N
10 CAF CAK C C sing 1.53 N N
11 CAF CAG C C sing 1.53 N N
12 CAK CAJ C C sing 1.53 N N
13 CAJ NAI C N sing 1.47 N N
14 CAG CAH C C sing 1.53 N N
15 CAH NAI C N sing 1.47 N N
16 NAI C6 N C sing 1.38 N N
17 C6 N1 C N doub 1.33 N Y
18 C6 C5 C C sing 1.41 N Y
19 N1 C2 N C sing 1.32 N Y
20 C2 N3 C N doub 1.31 N Y
21 N3 C4 N C sing 1.35 N Y
22 C4 CAR C C sing 1.4 N Y
23 C4 C5 C C doub 1.4 N Y
24 CAR CAS C C doub 1.34 N Y
25 C5 SAT C S sing 1.76 N Y
26 SAT CAS S C sing 1.76 N Y
27 CAS CAU C C sing 1.47 N N
28 CAU OAV C O doub 1.22 N N
29 CAU NAW C N sing 1.35 N N
30 CAY H1 C H sing 1.09 N N
31 CAY H2 C H sing 1.09 N N
32 CAY H3 C H sing 1.09 N N
33 CAZ H4 C H sing 1.09 N N
34 CAZ H5 C H sing 1.09 N N
35 CAZ H6 C H sing 1.09 N N
36 CBA H7 C H sing 1.09 N N
37 CBA H8 C H sing 1.09 N N
38 CBA H9 C H sing 1.09 N N
39 NAB H10 N H sing 0.97 N N
40 CAD H11 C H sing 1.09 N N
41 CAD H12 C H sing 1.09 N N
42 CAE H13 C H sing 1.09 N N
43 CAE H14 C H sing 1.09 N N
44 CAF H15 C H sing 1.09 N N
45 CAK H16 C H sing 1.09 N N
46 CAK H17 C H sing 1.09 N N
47 CAJ H18 C H sing 1.09 N N
48 CAJ H19 C H sing 1.09 N N
49 CAG H20 C H sing 1.09 N N
50 CAG H21 C H sing 1.09 N N
51 CAH H22 C H sing 1.09 N N
52 CAH H23 C H sing 1.09 N N
53 C2 H24 C H sing 1.08 N N
54 CAR H25 C H sing 1.08 N N
55 NAW H27 N H sing 0.97 N N
56 NAW H28 N H sing 0.97 N N



1NR : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1NR 4jt8 Open in New Window Bound ligand 1 1