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1NQ : Summary
Code
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1NQ
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One-letter code
|
X
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Molecule name
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N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide
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Systematic names
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Formula
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C22 H26 N6 O3 S2
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Formal charge
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0
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Molecular weight
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486.61 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(c4sc(C(=O)NCCC3CCN(c2ncnc1c2sc(C(=O)N)c1)CC3)cc4)NCC |
SMILES
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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
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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 |
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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 |
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wwPDB Information |
Atom count
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59 (33 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2013-04-05
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Last modified at
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2013-04-19
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Status
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Released
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Obsoleted
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Not Assigned
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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 |
CAA |
C |
CAA |
N |
N |
N |
0 |
-9.782 |
1.43 |
3.296 |
2 |
CAJ |
C |
CAJ |
N |
N |
N |
0 |
-9.977 |
0.429 |
2.156 |
3 |
NAS |
N |
NAS |
N |
N |
N |
0 |
-8.71 |
0.246 |
1.444 |
4 |
CAX |
C |
CAX |
N |
N |
N |
0 |
-8.642 |
-0.597 |
0.395 |
5 |
OAD |
O |
OAD |
N |
N |
N |
0 |
-9.633 |
-1.206 |
0.039 |
6 |
CAZ |
C |
CAZ |
N |
Y |
N |
0 |
-7.369 |
-0.78 |
-0.32 |
7 |
SAU |
S |
SAU |
N |
Y |
N |
0 |
-5.859 |
0.027 |
0.077 |
8 |
CAG |
C |
CAG |
N |
Y |
N |
0 |
-7.18 |
-1.609 |
-1.39 |
9 |
CAH |
C |
CAH |
N |
Y |
N |
0 |
-5.907 |
-1.615 |
-1.892 |
10 |
CBA |
C |
CBA |
N |
Y |
N |
0 |
-5.032 |
-0.793 |
-1.24 |
11 |
CAY |
C |
CAY |
N |
N |
N |
0 |
-3.611 |
-0.623 |
-1.586 |
12 |
OAE |
O |
OAE |
N |
N |
N |
0 |
-3.134 |
-1.242 |
-2.518 |
13 |
NAT |
N |
NAT |
N |
N |
N |
0 |
-2.84 |
0.218 |
-0.87 |
14 |
CAK |
C |
CAK |
N |
N |
N |
0 |
-1.426 |
0.388 |
-1.214 |
15 |
CAL |
C |
CAL |
N |
N |
N |
0 |
-0.784 |
1.39 |
-0.253 |
16 |
CBF |
C |
CBF |
N |
N |
N |
0 |
0.693 |
1.568 |
-0.613 |
17 |
CAN |
C |
CAN |
N |
N |
N |
0 |
1.306 |
2.661 |
0.266 |
18 |
CAP |
C |
CAP |
N |
N |
N |
0 |
2.797 |
2.792 |
-0.056 |
19 |
CAM |
C |
CAM |
N |
N |
N |
0 |
1.439 |
0.252 |
-0.373 |
20 |
CAO |
C |
CAO |
N |
N |
N |
0 |
2.926 |
0.453 |
-0.676 |
21 |
NBG |
N |
NBG |
N |
N |
N |
0 |
3.466 |
1.508 |
0.191 |
22 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
4.837 |
1.625 |
0.035 |
23 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
5.381 |
2.789 |
-0.29 |
24 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
6.689 |
2.907 |
-0.44 |
25 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
7.511 |
1.901 |
-0.281 |
26 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
7.055 |
0.67 |
0.052 |
27 |
CAI |
C |
CAI |
N |
Y |
N |
0 |
7.767 |
-0.517 |
0.265 |
28 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
5.677 |
0.511 |
0.224 |
29 |
SAV |
S |
SAV |
N |
Y |
N |
0 |
5.324 |
-1.155 |
0.659 |
30 |
CBB |
C |
CBB |
N |
Y |
N |
0 |
7.025 |
-1.585 |
0.586 |
31 |
CAW |
C |
CAW |
N |
N |
N |
0 |
7.562 |
-2.93 |
0.852 |
32 |
OAC |
O |
OAC |
N |
N |
N |
0 |
8.759 |
-3.133 |
0.776 |
33 |
NAB |
N |
NAB |
N |
N |
N |
0 |
6.727 |
-3.937 |
1.179 |
34 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-10.725 |
1.566 |
3.826 |
35 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-9.028 |
1.052 |
3.987 |
36 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-9.454 |
2.386 |
2.888 |
37 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-10.306 |
-0.527 |
2.564 |
38 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-10.731 |
0.807 |
1.465 |
39 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-7.92 |
0.732 |
1.728 |
40 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-7.973 |
-2.211 |
-1.808 |
41 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-5.617 |
-2.223 |
-2.736 |
42 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-3.22 |
0.712 |
-0.126 |
43 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-0.914 |
-0.571 |
-1.134 |
44 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-1.343 |
0.759 |
-2.236 |
45 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-1.295 |
2.35 |
-0.334 |
46 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-0.867 |
1.019 |
0.768 |
47 |
H14 |
H |
H14 |
N |
N |
N |
0 |
0.781 |
1.851 |
-1.662 |
48 |
H15 |
H |
H15 |
N |
N |
N |
0 |
0.807 |
3.61 |
0.068 |
49 |
H16 |
H |
H16 |
N |
N |
N |
0 |
1.182 |
2.396 |
1.316 |
50 |
H17 |
H |
H17 |
N |
N |
N |
0 |
2.919 |
3.07 |
-1.102 |
51 |
H18 |
H |
H18 |
N |
N |
N |
0 |
3.239 |
3.56 |
0.578 |
52 |
H19 |
H |
H19 |
N |
N |
N |
0 |
1.318 |
-0.051 |
0.667 |
53 |
H20 |
H |
H20 |
N |
N |
N |
0 |
1.036 |
-0.52 |
-1.027 |
54 |
H21 |
H |
H21 |
N |
N |
N |
0 |
3.463 |
-0.478 |
-0.493 |
55 |
H22 |
H |
H22 |
N |
N |
N |
0 |
3.048 |
0.742 |
-1.72 |
56 |
H23 |
H |
H23 |
N |
N |
N |
0 |
7.096 |
3.871 |
-0.706 |
57 |
H24 |
H |
H24 |
N |
N |
N |
0 |
8.842 |
-0.568 |
0.176 |
58 |
H25 |
H |
H25 |
N |
N |
N |
0 |
5.773 |
-3.775 |
1.239 |
59 |
H26 |
H |
H26 |
N |
N |
N |
0 |
7.081 |
-4.823 |
1.354 |
1NQ : Chemical Bonds
Total Number of Bonds: 62
1NQ : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
1NQ |
4jsr |
Bound ligand
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1 |
1 |
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