![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
QOP : Summary
Code ![](/pdbe/static/images/help.png)
|
QOP
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
6-amino-5-chloro-N-[(1R)-1-(5-{[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl}-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C17 H12 Cl2 F3 N7 O2 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
506.289 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
c3(C(NC(c1ncnc(c1Cl)N)=O)C)ncc(C(Nc2cc(C(F)(F)F)c(cn2)Cl)=O)s3 |
SMILES
|
CACTVS |
3.385 |
C[CH](NC(=O)c1ncnc(N)c1Cl)c2sc(cn2)C(=O)Nc3cc(c(Cl)cn3)C(F)(F)F |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(c1ncc(s1)C(=O)Nc2cc(c(cn2)Cl)C(F)(F)F)NC(=O)c3c(c(ncn3)N)Cl |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@@H](NC(=O)c1ncnc(N)c1Cl)c2sc(cn2)C(=O)Nc3cc(c(Cl)cn3)C(F)(F)F |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C[C@H](c1ncc(s1)C(=O)Nc2cc(c(cn2)Cl)C(F)(F)F)NC(=O)c3c(c(ncn3)N)Cl |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VWMJHAFYPMOMGF-ZCFIWIBFSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
44 (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)
|
2019-12-03
|
Last modified at ![](/pdbe/static/images/help.png)
|
2023-04-04
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
QOP : Atoms of Molecule
Total Number of Atoms: 44
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C10 |
C |
C1 |
N |
Y |
N |
0 |
-1.832 |
-1.133 |
0.778 |
2 |
C13 |
C |
C2 |
N |
Y |
N |
0 |
0.571 |
-0.926 |
0.282 |
3 |
C14 |
C |
C3 |
N |
N |
N |
0 |
1.975 |
-1.027 |
-0.128 |
4 |
C16 |
C |
C4 |
N |
Y |
N |
0 |
4.194 |
-0.182 |
-0.115 |
5 |
C18 |
C |
C5 |
N |
Y |
N |
0 |
5.882 |
-1.415 |
-1.092 |
6 |
C21 |
C |
C6 |
N |
Y |
N |
0 |
6.437 |
0.638 |
0.0 |
7 |
C22 |
C |
C7 |
N |
N |
N |
0 |
7.446 |
1.671 |
0.432 |
8 |
C26 |
C |
C8 |
N |
Y |
N |
0 |
5.095 |
0.792 |
0.3 |
9 |
C02 |
C |
C9 |
N |
Y |
N |
0 |
-8.283 |
1.743 |
-0.713 |
10 |
C04 |
C |
C10 |
N |
Y |
N |
0 |
-6.445 |
3.022 |
-0.18 |
11 |
C06 |
C |
C11 |
N |
Y |
N |
0 |
-6.221 |
0.733 |
-0.032 |
12 |
C07 |
C |
C12 |
N |
N |
N |
0 |
-5.388 |
-0.457 |
0.269 |
13 |
C09 |
C |
C13 |
R |
N |
N |
0 |
-3.287 |
-1.478 |
0.963 |
14 |
C12 |
C |
C14 |
N |
Y |
N |
0 |
0.01 |
0.1 |
0.971 |
15 |
C19 |
C |
C15 |
N |
Y |
N |
0 |
6.833 |
-0.489 |
-0.707 |
16 |
C29 |
C |
C16 |
N |
N |
N |
0 |
-3.528 |
-1.916 |
2.409 |
17 |
C31 |
C |
C17 |
N |
Y |
N |
0 |
-7.543 |
0.586 |
-0.442 |
18 |
F23 |
F |
F1 |
N |
N |
N |
0 |
8.395 |
1.075 |
1.27 |
19 |
F24 |
F |
F2 |
N |
N |
N |
0 |
8.085 |
2.198 |
-0.696 |
20 |
F25 |
F |
F3 |
N |
N |
N |
0 |
6.795 |
2.7 |
1.122 |
21 |
N01 |
N |
N1 |
N |
N |
N |
0 |
-9.605 |
1.653 |
-1.118 |
22 |
N03 |
N |
N2 |
N |
Y |
N |
0 |
-7.701 |
2.927 |
-0.57 |
23 |
N05 |
N |
N3 |
N |
Y |
N |
0 |
-5.714 |
1.961 |
0.085 |
24 |
N08 |
N |
N4 |
N |
N |
N |
0 |
-4.109 |
-0.302 |
0.665 |
25 |
N11 |
N |
N5 |
N |
Y |
N |
0 |
-1.268 |
-0.052 |
1.214 |
26 |
N15 |
N |
N6 |
N |
N |
N |
0 |
2.839 |
-0.039 |
0.18 |
27 |
N17 |
N |
N7 |
N |
Y |
N |
0 |
4.609 |
-1.241 |
-0.792 |
28 |
O27 |
O |
O1 |
N |
N |
N |
0 |
2.36 |
-2.002 |
-0.746 |
29 |
O30 |
O |
O2 |
N |
N |
N |
0 |
-5.859 |
-1.572 |
0.159 |
30 |
S28 |
S |
S1 |
N |
Y |
N |
0 |
-0.691 |
-2.116 |
-0.029 |
31 |
CL20 |
CL |
CL1 |
N |
N |
N |
0 |
8.505 |
-0.73 |
-1.11 |
32 |
CL32 |
CL |
CL2 |
N |
N |
N |
0 |
-8.254 |
-0.989 |
-0.611 |
33 |
H1 |
H |
H1 |
N |
N |
N |
0 |
6.184 |
-2.291 |
-1.646 |
34 |
H2 |
H |
H2 |
N |
N |
N |
0 |
4.752 |
1.657 |
0.848 |
35 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-6.002 |
4.002 |
-0.074 |
36 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-3.556 |
-2.29 |
0.288 |
37 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.569 |
0.967 |
1.291 |
38 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-3.259 |
-1.103 |
3.084 |
39 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-4.581 |
-2.165 |
2.543 |
40 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-2.916 |
-2.79 |
2.631 |
41 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-10.113 |
2.46 |
-1.3 |
42 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-10.023 |
0.784 |
-1.22 |
43 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-3.733 |
0.587 |
0.753 |
44 |
H12 |
H |
H12 |
N |
N |
N |
0 |
2.518 |
0.77 |
0.607 |
QOP : Chemical Bonds
Total Number of Bonds: 46
QOP : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
QOP |
6v34 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1726167575266) |
Bound ligand
|
2 |
1 |
QOP |
8f7o ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1726167575266) |
Bound ligand
|
2 |
1 |
|