Chemical Components in the PDB

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RWO : Summary

Code

RWO

One-letter code

X

Molecule name

(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

ProgramVersionName
ACDLabs 12.01 (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
OpenEye OEToolkits 2.0.7 (4~{R})-6-chloranyl-4-methyl-1,1-bis(oxidanylidene)-~{N}-(5,6,7,8-tetrahydroisoquinolin-4-yl)-2,3-dihydro-1$l^{6},2-benzothiazine-4-carboxamide

Formula

C19 H20 Cl N3 O3 S

Formal charge

0

Molecular weight

405.898 Da

SMILES

TypeProgramVersionDescriptor
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

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

OLOUVJHSJAVGMH-IBGZPJMESA-N
RWO

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-22

Last modified at

2023-11-03

Status

Released

Obsoleted

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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C14 C13 C C sing 1.5 N N
2 C14 C15 C C sing 1.53 N N
3 C12 C13 C C doub 1.39 N Y
4 C12 N2 C N sing 1.32 N Y
5 C13 C18 C C sing 1.38 N Y
6 C16 C15 C C sing 1.53 N N
7 C16 C17 C C sing 1.53 N N
8 N2 C11 N C doub 1.32 N Y
9 C18 C17 C C sing 1.5 N N
10 C18 C10 C C doub 1.4 N Y
11 C11 C10 C C sing 1.39 N Y
12 C10 N1 C N sing 1.4 N N
13 N1 C9 N C sing 1.35 N N
14 C2 N C N sing 1.48 N N
15 C2 C1 C C sing 1.52 N N
16 C9 C1 C C sing 1.51 N N
17 C9 O2 C O doub 1.21 N N
18 C C1 C C sing 1.53 N N
19 N S N S sing 1.67 N N
20 C1 C8 C C sing 1.5 N N
21 S O1 S O doub 1.42 N N
22 S O S O doub 1.42 N N
23 S C3 S C sing 1.77 N N
24 C8 C7 C C doub 1.39 N Y
25 C8 C3 C C sing 1.38 N Y
26 C7 C6 C C sing 1.38 N Y
27 C3 C4 C C doub 1.38 N Y
28 C6 C5 C C doub 1.38 N Y
29 C6 CL C CL sing 1.74 N N
30 C4 C5 C C sing 1.38 N Y
31 N1 H1 N H sing 0.97 N N
32 C4 H2 C H sing 1.08 N N
33 C5 H3 C H sing 1.08 N N
34 C7 H4 C H sing 1.08 N N
35 C15 H5 C H sing 1.09 N N
36 C15 H6 C H sing 1.09 N N
37 C17 H7 C H sing 1.09 N N
38 C17 H8 C H sing 1.09 N N
39 N H9 N H sing 0.97 N N
40 C2 H10 C H sing 1.09 N N
41 C2 H11 C H sing 1.09 N N
42 C H12 C H sing 1.09 N N
43 C H13 C H sing 1.09 N N
44 C H14 C H sing 1.09 N N
45 C16 H15 C H sing 1.09 N N
46 C16 H16 C H sing 1.09 N N
47 C14 H17 C H sing 1.09 N N
48 C14 H18 C H sing 1.09 N N
49 C12 H19 C H sing 1.08 N N
50 C11 H20 C H sing 1.08 N N



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 Bound ligand 2 1