Chemical Components in the PDB

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RV0 : Summary

Code

RV0

One-letter code

X

Molecule name

(4S)-6-chloro-4-ethyl-N-(isoquinolin-4-yl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide

Systematic names

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

Formula

C20 H18 Cl N3 O3 S

Formal charge

0

Molecular weight

415.893 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc2c(c1)C(CNS2(=O)=O)(CC)C(=O)Nc1cncc2ccccc21
SMILES CACTVS 3.385 CC[C]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES OpenEye OEToolkits 2.0.7 CCC1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
Canonical SMILES CACTVS 3.385 CC[C@]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@]1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4

IUPAC InChI

InChI=1S/C20H18ClN3O3S/c1-2-20(12-23-28(26,27)18-8-7-14(21)9-16(18)20)19(25)24-17-11-22-10-13-5-3-4-6-15(13)17/h3-11,23H,2,12H2,1H3,(H,24,25)/t20-/m1/s1

IUPAC InChI key

MYVKMPCLLUQWHY-HXUWFJFHSA-N
RV0

wwPDB Information

Atom count

46 (28 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