English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

RV0

Summary

Name:	(4S)-6-chloro-4-ethyl-N-(isoquinolin-4-yl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
Formula:	C20 H18 Cl N3 O3 S
Formal charge:	0
Formula weight:	415.893 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2c(c1)C(CNS2(=O)=O)(CC)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	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
InChIKey	InChI	1.06	MYVKMPCLLUQWHY-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES	CACTVS	3.385	CC[C]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@]1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	CCC1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4

222036

PDB entries from 2024-07-03

PDB statistics

PDBj update info

Contact PDBj

numon