![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
RWT : Summary
Code ![](/pdbe/static/images/help.png)
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RWT
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(4S)-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
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C19 H20 Cl N3 O3 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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405.898 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc1ccc2c(c1)C(C)(CNS2(=O)=O)C(=O)Nc1cncc2CCCCc21 |
SMILES
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CACTVS |
3.385 |
C[C]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4CCCCc34 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3CCCC4 |
Canonical SMILES
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CACTVS |
3.385 |
C[C@]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4CCCCc34 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@]1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3CCCC4 |
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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-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OLOUVJHSJAVGMH-LJQANCHMSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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47 (27 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2023-08-22
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Last modified at ![](/pdbe/static/images/help.png)
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2023-11-03
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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RWT : 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 |
1.476 |
0.422 |
0.877 |
2 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
-3.924 |
-0.614 |
-1.053 |
3 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
-4.558 |
0.597 |
-0.856 |
4 |
C6 |
C |
C3 |
N |
Y |
N |
0 |
-4.011 |
1.517 |
0.021 |
5 |
C7 |
C |
C4 |
N |
Y |
N |
0 |
-2.838 |
1.225 |
0.686 |
6 |
C8 |
C |
C5 |
N |
Y |
N |
0 |
-2.19 |
0.01 |
0.486 |
7 |
C10 |
C |
C6 |
N |
Y |
N |
0 |
2.522 |
0.914 |
0.087 |
8 |
C13 |
C |
C7 |
N |
Y |
N |
0 |
4.794 |
0.859 |
-0.631 |
9 |
C15 |
C |
C8 |
N |
N |
N |
0 |
6.438 |
-0.522 |
0.633 |
10 |
C17 |
C |
C9 |
N |
N |
N |
0 |
4.018 |
-0.795 |
1.12 |
11 |
O2 |
O |
O1 |
N |
N |
N |
0 |
-0.021 |
0.887 |
-0.693 |
12 |
C9 |
C |
C10 |
N |
N |
N |
0 |
0.218 |
0.407 |
0.395 |
13 |
C1 |
C |
C11 |
S |
N |
N |
0 |
-0.893 |
-0.207 |
1.208 |
14 |
CL |
CL |
CL1 |
N |
N |
N |
0 |
-4.803 |
3.039 |
0.286 |
15 |
C3 |
C |
C12 |
N |
Y |
N |
0 |
-2.755 |
-0.908 |
-0.374 |
16 |
S |
S |
S1 |
N |
N |
N |
0 |
-1.992 |
-2.482 |
-0.633 |
17 |
O |
O |
O2 |
N |
N |
N |
0 |
-1.701 |
-2.574 |
-2.021 |
18 |
O1 |
O |
O3 |
N |
N |
N |
0 |
-2.776 |
-3.438 |
0.068 |
19 |
N |
N |
N2 |
N |
N |
N |
0 |
-0.53 |
-2.384 |
0.162 |
20 |
C2 |
C |
C13 |
N |
N |
N |
0 |
-0.561 |
-1.669 |
1.454 |
21 |
C |
C |
C14 |
N |
N |
N |
0 |
-0.961 |
0.509 |
2.558 |
22 |
C18 |
C |
C15 |
N |
Y |
N |
0 |
3.795 |
0.346 |
0.167 |
23 |
C16 |
C |
C16 |
N |
N |
N |
0 |
5.303 |
-1.543 |
0.765 |
24 |
C14 |
C |
C17 |
N |
N |
N |
0 |
6.196 |
0.313 |
-0.624 |
25 |
C12 |
C |
C18 |
N |
Y |
N |
0 |
4.5 |
1.919 |
-1.477 |
26 |
N2 |
N |
N3 |
N |
Y |
N |
0 |
3.288 |
2.432 |
-1.533 |
27 |
C11 |
C |
C19 |
N |
Y |
N |
0 |
2.305 |
1.968 |
-0.789 |
28 |
H1 |
H |
H1 |
N |
N |
N |
0 |
1.658 |
0.088 |
1.769 |
29 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-4.345 |
-1.337 |
-1.736 |
30 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-5.473 |
0.825 |
-1.384 |
31 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-2.418 |
1.948 |
1.369 |
32 |
H5 |
H |
H5 |
N |
N |
N |
0 |
6.45 |
0.129 |
1.507 |
33 |
H6 |
H |
H6 |
N |
N |
N |
0 |
7.392 |
-1.043 |
0.552 |
34 |
H7 |
H |
H7 |
N |
N |
N |
0 |
4.095 |
-0.407 |
2.135 |
35 |
H8 |
H |
H8 |
N |
N |
N |
0 |
3.175 |
-1.484 |
1.06 |
36 |
H9 |
H |
H9 |
N |
N |
N |
0 |
0.283 |
-2.771 |
-0.199 |
37 |
H10 |
H |
H10 |
N |
N |
N |
0 |
0.413 |
-1.746 |
1.936 |
38 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-1.322 |
-2.112 |
2.097 |
39 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-1.222 |
1.556 |
2.401 |
40 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-1.717 |
0.035 |
3.183 |
41 |
H14 |
H |
H14 |
N |
N |
N |
0 |
0.009 |
0.447 |
3.051 |
42 |
H15 |
H |
H15 |
N |
N |
N |
0 |
5.172 |
-2.07 |
-0.18 |
43 |
H16 |
H |
H16 |
N |
N |
N |
0 |
5.542 |
-2.256 |
1.555 |
44 |
H17 |
H |
H17 |
N |
N |
N |
0 |
6.343 |
-0.312 |
-1.505 |
45 |
H18 |
H |
H18 |
N |
N |
N |
0 |
6.905 |
1.14 |
-0.65 |
46 |
H19 |
H |
H19 |
N |
N |
N |
0 |
5.279 |
2.329 |
-2.104 |
47 |
H20 |
H |
H20 |
N |
N |
N |
0 |
1.322 |
2.411 |
-0.862 |
RWT : Chemical Bonds
Total Number of Bonds: 50
RWT : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
RWT |
7gnf ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725339386662) |
Bound ligand
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2 |
1 |
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