![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
RWO : Summary
Code ![](/pdbe/static/images/help.png)
|
RWO
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
(4R)-6-chloro-4-methyl-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C19 H20 Cl N3 O3 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
405.898 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
Clc1ccc2c(c1)C(C)(CNS2(=O)=O)C(=O)Nc1cncc2CCCCc21 |
SMILES
|
CACTVS |
3.385 |
C[C]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4CCCCc34 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3CCCC4 |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@@]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4CCCCc34 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C[C@@]1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3CCCC4 |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H20ClN3O3S/c1-19(11-22-27(25,26)17-7-6-13(20)8-15(17)19)18(24)23-16-10-21-9-12-4-2-3-5-14(12)16/h6-10,22H,2-5,11H2,1H3,(H,23,24)/t19-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OLOUVJHSJAVGMH-IBGZPJMESA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
47 (27 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)
|
2023-08-22
|
Last modified at ![](/pdbe/static/images/help.png)
|
2023-11-03
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
RWO : Atoms of Molecule
Total Number of Atoms: 47
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-1.102 |
-0.071 |
0.326 |
2 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
3.621 |
0.566 |
-1.328 |
3 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
3.285 |
1.896 |
-1.492 |
4 |
C6 |
C |
C3 |
N |
Y |
N |
0 |
2.237 |
2.428 |
-0.762 |
5 |
C7 |
C |
C4 |
N |
Y |
N |
0 |
1.543 |
1.636 |
0.129 |
6 |
C8 |
C |
C5 |
N |
Y |
N |
0 |
1.884 |
0.299 |
0.308 |
7 |
C10 |
C |
C6 |
N |
Y |
N |
0 |
-2.438 |
0.335 |
0.411 |
8 |
C13 |
C |
C7 |
N |
Y |
N |
0 |
-4.738 |
0.066 |
-0.156 |
9 |
C15 |
C |
C8 |
N |
N |
N |
0 |
-5.367 |
-1.523 |
-1.969 |
10 |
C17 |
C |
C9 |
N |
N |
N |
0 |
-3.04 |
-1.557 |
-1.1 |
11 |
O2 |
O |
O1 |
N |
N |
N |
0 |
-0.692 |
0.602 |
2.4 |
12 |
C9 |
C |
C10 |
N |
N |
N |
0 |
-0.289 |
0.057 |
1.394 |
13 |
C1 |
C |
C11 |
R |
N |
N |
0 |
1.118 |
-0.478 |
1.338 |
14 |
CL |
CL |
CL1 |
N |
N |
N |
0 |
1.795 |
4.094 |
-0.969 |
15 |
C3 |
C |
C12 |
N |
Y |
N |
0 |
2.912 |
-0.229 |
-0.445 |
16 |
S |
S |
S1 |
N |
N |
N |
0 |
3.336 |
-1.94 |
-0.309 |
17 |
O |
O |
O2 |
N |
N |
N |
0 |
2.836 |
-2.581 |
-1.474 |
18 |
O1 |
O |
O3 |
N |
N |
N |
0 |
4.699 |
-1.994 |
0.092 |
19 |
N |
N |
N2 |
N |
N |
N |
0 |
2.435 |
-2.502 |
0.976 |
20 |
C2 |
C |
C13 |
N |
N |
N |
0 |
1.059 |
-1.972 |
1.064 |
21 |
C |
C |
C14 |
N |
N |
N |
0 |
1.776 |
-0.26 |
2.702 |
22 |
C18 |
C |
C15 |
N |
Y |
N |
0 |
-3.435 |
-0.366 |
-0.271 |
23 |
C16 |
C |
C16 |
N |
N |
N |
0 |
-4.262 |
-2.424 |
-1.405 |
24 |
C14 |
C |
C17 |
N |
N |
N |
0 |
-5.883 |
-0.626 |
-0.845 |
25 |
C12 |
C |
C18 |
N |
Y |
N |
0 |
-5.01 |
1.179 |
0.626 |
26 |
N2 |
N |
N3 |
N |
Y |
N |
0 |
-4.049 |
1.818 |
1.261 |
27 |
C11 |
C |
C19 |
N |
Y |
N |
0 |
-2.791 |
1.435 |
1.18 |
28 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-0.761 |
-0.447 |
-0.5 |
29 |
H2 |
H |
H2 |
N |
N |
N |
0 |
4.438 |
0.144 |
-1.894 |
30 |
H3 |
H |
H3 |
N |
N |
N |
0 |
3.837 |
2.515 |
-2.184 |
31 |
H4 |
H |
H4 |
N |
N |
N |
0 |
0.726 |
2.059 |
0.695 |
32 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-4.963 |
-0.908 |
-2.773 |
33 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-6.181 |
-2.139 |
-2.353 |
34 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-2.599 |
-1.214 |
-2.036 |
35 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-2.308 |
-2.151 |
-0.553 |
36 |
H9 |
H |
H9 |
N |
N |
N |
0 |
2.789 |
-3.137 |
1.618 |
37 |
H10 |
H |
H10 |
N |
N |
N |
0 |
0.529 |
-2.467 |
1.878 |
38 |
H11 |
H |
H11 |
N |
N |
N |
0 |
0.538 |
-2.153 |
0.124 |
39 |
H12 |
H |
H12 |
N |
N |
N |
0 |
1.209 |
-0.789 |
3.468 |
40 |
H13 |
H |
H13 |
N |
N |
N |
0 |
2.797 |
-0.642 |
2.678 |
41 |
H14 |
H |
H14 |
N |
N |
N |
0 |
1.792 |
0.805 |
2.932 |
42 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-4.61 |
-2.901 |
-0.489 |
43 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-3.998 |
-3.184 |
-2.14 |
44 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-6.426 |
-1.232 |
-0.121 |
45 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-2.029 |
1.981 |
1.716 |
46 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-6.557 |
0.123 |
-1.263 |
47 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-6.029 |
1.526 |
0.719 |
RWO : Chemical Bonds
Total Number of Bonds: 50
RWO : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
RWO |
7gne ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725337493935) |
Bound ligand
|
2 |
1 |
|