Chemical Components in the PDB

pdbe.org/chem
spacer

1NQ : Summary

Code

1NQ

One-letter code

X

Molecule name

N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide
OpenEye OEToolkits 1.7.6 N2-[2-[1-(6-aminocarbonylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl]-N5-ethyl-thiophene-2,5-dicarboxamide

Formula

C22 H26 N6 O3 S2

Formal charge

0

Molecular weight

486.61 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c4sc(C(=O)NCCC3CCN(c2ncnc1c2sc(C(=O)N)c1)CC3)cc4)NCC
SMILES CACTVS 3.370 CCNC(=O)c1sc(cc1)C(=O)NCCC2CCN(CC2)c3ncnc4cc(sc34)C(N)=O
SMILES OpenEye OEToolkits 1.7.6 CCNC(=O)c1ccc(s1)C(=O)NCCC2CCN(CC2)c3c4c(cc(s4)C(=O)N)ncn3
Canonical SMILES CACTVS 3.370 CCNC(=O)c1sc(cc1)C(=O)NCCC2CCN(CC2)c3ncnc4cc(sc34)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCNC(=O)c1ccc(s1)C(=O)NCCC2CCN(CC2)c3c4c(cc(s4)C(=O)N)ncn3

IUPAC InChI

InChI=1S/C22H26N6O3S2/c1-2-24-21(30)15-3-4-16(32-15)22(31)25-8-5-13-6-9-28(10-7-13)20-18-14(26-12-27-20)11-17(33-18)19(23)29/h3-4,11-13H,2,5-10H2,1H3,(H2,23,29)(H,24,30)(H,25,31)

IUPAC InChI key

IXDTWYVAYLILOL-UHFFFAOYSA-N
1NQ

wwPDB Information

Atom count

59 (33 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



1NQ : Atoms of Molecule

Total Number of Atoms: 59
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C2 N Y N 0 6.689 2.907 -0.44
2 C4 C C4 N Y N 0 7.055 0.67 0.052
3 C5 C C5 N Y N 0 5.677 0.511 0.224
4 C6 C C6 N Y N 0 4.837 1.625 0.035
5 CAA C CAA N N N 0 -9.782 1.43 3.296
6 CAG C CAG N Y N 0 -7.18 -1.609 -1.39
7 CAH C CAH N Y N 0 -5.907 -1.615 -1.892
8 CAI C CAI N Y N 0 7.767 -0.517 0.265
9 CAJ C CAJ N N N 0 -9.977 0.429 2.156
10 CAK C CAK N N N 0 -1.426 0.388 -1.214
11 CAL C CAL N N N 0 -0.784 1.39 -0.253
12 CAM C CAM N N N 0 1.439 0.252 -0.373
13 CAN C CAN N N N 0 1.306 2.661 0.266
14 CAO C CAO N N N 0 2.926 0.453 -0.676
15 CAP C CAP N N N 0 2.797 2.792 -0.056
16 CAW C CAW N N N 0 7.562 -2.93 0.852
17 CAX C CAX N N N 0 -8.642 -0.597 0.395
18 CAY C CAY N N N 0 -3.611 -0.623 -1.586
19 CAZ C CAZ N Y N 0 -7.369 -0.78 -0.32
20 CBA C CBA N Y N 0 -5.032 -0.793 -1.24
21 CBB C CBB N Y N 0 7.025 -1.585 0.586
22 CBF C CBF N N N 0 0.693 1.568 -0.613
23 H1 H H1 N N N 0 -10.725 1.566 3.826
24 H10 H H10 N N N 0 -0.914 -0.571 -1.134
25 H11 H H11 N N N 0 -1.343 0.759 -2.236
26 H12 H H12 N N N 0 -1.295 2.35 -0.334
27 H13 H H13 N N N 0 -0.867 1.019 0.768
28 H14 H H14 N N N 0 0.781 1.851 -1.662
29 H15 H H15 N N N 0 0.807 3.61 0.068
30 H16 H H16 N N N 0 1.182 2.396 1.316
31 H17 H H17 N N N 0 2.919 3.07 -1.102
32 H18 H H18 N N N 0 3.239 3.56 0.578
33 H19 H H19 N N N 0 1.318 -0.051 0.667
34 H2 H H2 N N N 0 -9.028 1.052 3.987
35 H20 H H20 N N N 0 1.036 -0.52 -1.027
36 H21 H H21 N N N 0 3.463 -0.478 -0.493
37 H22 H H22 N N N 0 3.048 0.742 -1.72
38 H23 H H23 N N N 0 7.096 3.871 -0.706
39 H24 H H24 N N N 0 8.842 -0.568 0.176
40 H25 H H25 N N N 0 5.773 -3.775 1.239
41 H26 H H26 N N N 0 7.081 -4.823 1.354
42 H3 H H3 N N N 0 -9.454 2.386 2.888
43 H4 H H4 N N N 0 -10.306 -0.527 2.564
44 H5 H H5 N N N 0 -10.731 0.807 1.465
45 H6 H H6 N N N 0 -7.92 0.732 1.728
46 H7 H H7 N N N 0 -7.973 -2.211 -1.808
47 H8 H H8 N N N 0 -5.617 -2.223 -2.736
48 H9 H H9 N N N 0 -3.22 0.712 -0.126
49 N1 N N1 N Y N 0 5.381 2.789 -0.29
50 N3 N N3 N Y N 0 7.511 1.901 -0.281
51 NAB N NAB N N N 0 6.727 -3.937 1.179
52 NAS N NAS N N N 0 -8.71 0.246 1.444
53 NAT N NAT N N N 0 -2.84 0.218 -0.87
54 NBG N NBG N N N 0 3.466 1.508 0.191
55 OAC O OAC N N N 0 8.759 -3.133 0.776
56 OAD O OAD N N N 0 -9.633 -1.206 0.039
57 OAE O OAE N N N 0 -3.134 -1.242 -2.518
58 SAU S SAU N Y N 0 -5.859 0.027 0.077
59 SAV S SAV N Y N 0 5.324 -1.155 0.659



1NQ : Chemical Bonds

Total Number of Bonds: 62
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAJ NAS C N sing 1.46 N N
2 CAJ CAA C C sing 1.53 N N
3 NAS CAX N C sing 1.35 N N
4 CAG CAH C C sing 1.37 N Y
5 CAG CAZ C C doub 1.37 N Y
6 CAH CBA C C doub 1.37 N Y
7 CAX CAZ C C sing 1.47 N N
8 CAX OAD C O doub 1.22 N N
9 CAZ SAU C S sing 1.76 N Y
10 CBA SAU C S sing 1.76 N Y
11 CBA CAY C C sing 1.47 N N
12 NAT CAK N C sing 1.47 N N
13 NAT CAY N C sing 1.35 N N
14 CAK CAL C C sing 1.53 N N
15 CAY OAE C O doub 1.22 N N
16 CAL CBF C C sing 1.53 N N
17 CBF CAN C C sing 1.53 N N
18 CBF CAM C C sing 1.53 N N
19 CAN CAP C C sing 1.53 N N
20 CAM CAO C C sing 1.53 N N
21 CAP NBG C N sing 1.47 N N
22 CAO NBG C N sing 1.47 N N
23 NBG C6 N C sing 1.38 N N
24 SAV C5 S C sing 1.76 N Y
25 SAV CBB S C sing 1.76 N Y
26 OAC CAW O C doub 1.22 N N
27 C6 C5 C C doub 1.41 N Y
28 C6 N1 C N sing 1.33 N Y
29 C5 C4 C C sing 1.4 N Y
30 CAW CBB C C sing 1.47 N N
31 CAW NAB C N sing 1.35 N N
32 CBB CAI C C doub 1.34 N Y
33 N1 C2 N C doub 1.32 N Y
34 C4 CAI C C sing 1.4 N Y
35 C4 N3 C N doub 1.35 N Y
36 C2 N3 C N sing 1.31 N Y
37 CAA H1 C H sing 1.09 N N
38 CAA H2 C H sing 1.09 N N
39 CAA H3 C H sing 1.09 N N
40 CAJ H4 C H sing 1.09 N N
41 CAJ H5 C H sing 1.09 N N
42 NAS H6 N H sing 0.97 N N
43 CAG H7 C H sing 1.08 N N
44 CAH H8 C H sing 1.08 N N
45 NAT H9 N H sing 0.97 N N
46 CAK H10 C H sing 1.09 N N
47 CAK H11 C H sing 1.09 N N
48 CAL H12 C H sing 1.09 N N
49 CAL H13 C H sing 1.09 N N
50 CBF H14 C H sing 1.09 N N
51 CAN H15 C H sing 1.09 N N
52 CAN H16 C H sing 1.09 N N
53 CAP H17 C H sing 1.09 N N
54 CAP H18 C H sing 1.09 N N
55 CAM H19 C H sing 1.09 N N
56 CAM H20 C H sing 1.09 N N
57 CAO H21 C H sing 1.09 N N
58 CAO H22 C H sing 1.09 N N
59 C2 H23 C H sing 1.08 N N
60 CAI H24 C H sing 1.08 N N
61 NAB H25 N H sing 0.97 N N
62 NAB H26 N H sing 0.97 N N



1NQ : Used in PDB Entries

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