Chemical Components in the PDB

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RTS : Summary

Code

RTS

One-letter code

X

Molecule name

(4S)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
OpenEye OEToolkits 2.0.7 (4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-4-methyl-2-[2-(methylamino)-2-oxidanylidene-ethyl]-1,1-bis(oxidanylidene)-3~{H}-1$l^{6},2-benzothiazine-4-carboxamide

Formula

C22 H21 Cl N4 O4 S

Formal charge

0

Molecular weight

472.945 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CNC(=O)CN1CC(C)(c2cc(Cl)ccc2S1(=O)=O)C(=O)Nc1cncc2ccccc21
SMILES CACTVS 3.385 CNC(=O)CN1C[C](C)(C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4[S]1(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CC1(CN(S(=O)(=O)c2c1cc(cc2)Cl)CC(=O)NC)C(=O)Nc3cncc4c3cccc4
Canonical SMILES CACTVS 3.385 CNC(=O)CN1C[C@@](C)(C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4[S]1(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@]1(CN(S(=O)(=O)c2c1cc(cc2)Cl)CC(=O)NC)C(=O)Nc3cncc4c3cccc4

IUPAC InChI

InChI=1S/C22H21ClN4O4S/c1-22(21(29)26-18-11-25-10-14-5-3-4-6-16(14)18)13-27(12-20(28)24-2)32(30,31)19-8-7-15(23)9-17(19)22/h3-11H,12-13H2,1-2H3,(H,24,28)(H,26,29)/t22-/m1/s1

IUPAC InChI key

CJGIVGQVTPDSHN-JOCHJYFZSA-N
RTS

wwPDB Information

Atom count

53 (32 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