![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
LR4 : Summary
Code ![](/pdbe/static/images/help.png)
|
LR4
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
(4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C23 H27 N7 O S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
449.572 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
C[CH]1CN(C)CCN1c2cccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45 |
SMILES
|
OpenEye OEToolkits |
3.1.0.0 |
CC1CN(CCN1c2cccc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C)C |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@H]1CN(C)CCN1c2cccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45 |
Canonical SMILES
|
OpenEye OEToolkits |
3.1.0.0 |
C[C@H]1CN(CCN1c2cccc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C)C |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H27N7OS/c1-14-13-29(3)10-11-30(14)18-8-4-6-16(26-18)21-27-22(31-28-21)23(2)9-5-7-17-19(23)15(12-24)20(25)32-17/h4,6,8,14H,5,7,9-11,13,25H2,1-3H3/t14-,23-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YZNVUBRDUJUVPB-PSLXWICFSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
59 (32 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
non-polymer
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2022-07-11
|
Last modified at ![](/pdbe/static/images/help.png)
|
2023-06-02
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
LR4 : 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 |
C4 |
C |
C1 |
S |
N |
N |
0 |
-3.338 |
-1.285 |
-0.77 |
2 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
-5.089 |
0.012 |
0.495 |
3 |
C6 |
C |
C3 |
N |
Y |
N |
0 |
-3.989 |
-0.006 |
-0.266 |
4 |
C7 |
C |
C4 |
N |
Y |
N |
0 |
-3.492 |
1.328 |
-0.554 |
5 |
C8 |
C |
C5 |
N |
Y |
N |
0 |
-4.247 |
2.319 |
0.008 |
6 |
C10 |
C |
C6 |
N |
N |
N |
0 |
-3.696 |
-1.498 |
-2.242 |
7 |
C17 |
C |
C7 |
N |
Y |
N |
0 |
1.276 |
-0.664 |
1.029 |
8 |
C20 |
C |
C8 |
N |
Y |
N |
0 |
3.408 |
-0.191 |
2.665 |
9 |
C21 |
C |
C9 |
N |
Y |
N |
0 |
2.142 |
-0.231 |
3.221 |
10 |
C22 |
C |
C10 |
N |
Y |
N |
0 |
1.059 |
-0.472 |
2.389 |
11 |
C26 |
C |
C11 |
S |
N |
N |
0 |
4.76 |
-0.564 |
-0.725 |
12 |
C1 |
C |
C12 |
N |
N |
N |
0 |
-5.83 |
-1.228 |
0.957 |
13 |
C11 |
C |
C13 |
N |
Y |
N |
0 |
-1.841 |
-1.184 |
-0.623 |
14 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
0.124 |
-0.923 |
0.13 |
15 |
C19 |
C |
C15 |
N |
Y |
N |
0 |
3.556 |
-0.381 |
1.293 |
16 |
C2 |
C |
C16 |
N |
N |
N |
0 |
-5.387 |
-2.415 |
0.097 |
17 |
C23 |
C |
C17 |
N |
N |
N |
0 |
-2.327 |
1.58 |
-1.348 |
18 |
C27 |
C |
C18 |
N |
N |
N |
0 |
6.179 |
-0.593 |
-1.298 |
19 |
C29 |
C |
C19 |
N |
N |
N |
0 |
6.918 |
0.899 |
0.459 |
20 |
C3 |
C |
C20 |
N |
N |
N |
0 |
-3.856 |
-2.461 |
0.06 |
21 |
C30 |
C |
C21 |
N |
N |
N |
0 |
5.499 |
0.928 |
1.032 |
22 |
C31 |
C |
C22 |
N |
N |
N |
0 |
8.194 |
0.718 |
-1.591 |
23 |
C32 |
C |
C23 |
N |
N |
N |
0 |
3.967 |
0.569 |
-1.38 |
24 |
N13 |
N |
N1 |
N |
Y |
N |
0 |
0.183 |
-1.218 |
-1.143 |
25 |
N15 |
N |
N2 |
N |
Y |
N |
0 |
-1.184 |
-0.902 |
0.474 |
26 |
N16 |
N |
N3 |
N |
N |
N |
0 |
-3.987 |
3.673 |
-0.117 |
27 |
N18 |
N |
N4 |
N |
Y |
N |
0 |
2.504 |
-0.614 |
0.526 |
28 |
N24 |
N |
N5 |
N |
N |
N |
0 |
-1.403 |
1.779 |
-1.977 |
29 |
N25 |
N |
N6 |
N |
N |
N |
0 |
4.824 |
-0.342 |
0.726 |
30 |
N28 |
N |
N7 |
N |
N |
N |
0 |
6.853 |
0.677 |
-0.992 |
31 |
O12 |
O |
O1 |
N |
Y |
N |
0 |
-0.934 |
-1.372 |
-1.588 |
32 |
S9 |
S |
S1 |
N |
Y |
N |
0 |
-5.551 |
1.661 |
0.882 |
33 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-4.779 |
-1.565 |
-2.346 |
34 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-3.326 |
-0.659 |
-2.831 |
35 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-3.238 |
-2.421 |
-2.597 |
36 |
H4 |
H |
H4 |
N |
N |
N |
0 |
4.272 |
-0.013 |
3.287 |
37 |
H5 |
H |
H5 |
N |
N |
N |
0 |
2.001 |
-0.087 |
4.282 |
38 |
H6 |
H |
H6 |
N |
N |
N |
0 |
0.057 |
-0.509 |
2.793 |
39 |
H7 |
H |
H7 |
N |
N |
N |
0 |
4.267 |
-1.516 |
-0.925 |
40 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-5.594 |
-1.426 |
2.003 |
41 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-6.903 |
-1.075 |
0.844 |
42 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-5.769 |
-3.34 |
0.528 |
43 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-5.772 |
-2.296 |
-0.915 |
44 |
H12 |
H |
H12 |
N |
N |
N |
0 |
6.735 |
-1.417 |
-0.85 |
45 |
H13 |
H |
H13 |
N |
N |
N |
0 |
6.132 |
-0.729 |
-2.378 |
46 |
H14 |
H |
H14 |
N |
N |
N |
0 |
7.41 |
1.851 |
0.66 |
47 |
H15 |
H |
H15 |
N |
N |
N |
0 |
7.482 |
0.092 |
0.927 |
48 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-3.531 |
-3.398 |
-0.393 |
49 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-3.465 |
-2.391 |
1.075 |
50 |
H18 |
H |
H18 |
N |
N |
N |
0 |
5.545 |
1.064 |
2.112 |
51 |
H19 |
H |
H19 |
N |
N |
N |
0 |
4.943 |
1.752 |
0.585 |
52 |
H20 |
H |
H20 |
N |
N |
N |
0 |
8.111 |
0.618 |
-2.673 |
53 |
H21 |
H |
H21 |
N |
N |
N |
0 |
8.671 |
1.668 |
-1.349 |
54 |
H22 |
H |
H22 |
N |
N |
N |
0 |
8.794 |
-0.101 |
-1.195 |
55 |
H23 |
H |
H23 |
N |
N |
N |
0 |
4.461 |
1.52 |
-1.181 |
56 |
H24 |
H |
H24 |
N |
N |
N |
0 |
3.92 |
0.403 |
-2.457 |
57 |
H25 |
H |
H25 |
N |
N |
N |
0 |
2.957 |
0.59 |
-0.971 |
58 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-3.223 |
3.974 |
-0.633 |
59 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-4.568 |
4.32 |
0.312 |
LR4 : Chemical Bonds
Total Number of Bonds: 63
LR4 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
LR4 |
8azr ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724229010026) |
Bound ligand
|
1 |
1 |
|