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