Chemical Components in the PDB

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RWT : Summary

Code

RWT

One-letter code

X

Molecule name

(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

Systematic names

ProgramVersionName
ACDLabs 12.01 (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
OpenEye OEToolkits 2.0.7 (4~{S})-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-/m1/s1

IUPAC InChI key

OLOUVJHSJAVGMH-LJQANCHMSA-N
RWT

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



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
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 C15 C16 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 C C1 C C sing 1.53 N N
15 C9 C1 C C sing 1.51 N N
16 C9 O2 C O doub 1.21 N N
17 C1 C2 C C sing 1.52 N N
18 C1 C8 C C sing 1.5 N N
19 C2 N C N sing 1.48 N N
20 N S N S sing 1.67 N N
21 C8 C7 C C doub 1.39 N Y
22 C8 C3 C C sing 1.38 N Y
23 C7 C6 C C sing 1.38 N Y
24 CL C6 CL C sing 1.74 N N
25 C6 C5 C C doub 1.38 N Y
26 C3 S C S sing 1.77 N N
27 C3 C4 C C doub 1.38 N Y
28 S O1 S O doub 1.42 N N
29 S O S O doub 1.42 N N
30 C5 C4 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



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 Bound ligand 2 1