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Summary Geometry Related PDB entries

RI1

Summary

Name:	(4S)-6-chloro-N-(isoquinolin-4-yl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
Formula:	C18 H14 Cl N3 O3 S
Formal charge:	0
Formula weight:	387.84 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-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-~{N}-isoquinolin-4-yl-1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-1$l^{6},2-benzothiazine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2c(c1)C(CNS2(=O)=O)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C18H14ClN3O3S/c19-12-5-6-17-14(7-12)15(9-21-26(17,24)25)18(23)22-16-10-20-8-11-3-1-2-4-13(11)16/h1-8,10,15,21H,9H2,(H,22,23)/t15-/m1/s1
InChIKey	InChI	1.06	DEOCOIVMHQCEOX-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2c(c1)[C@@H](CN[S]2(=O)=O)C(=O)Nc3cncc4ccccc34
SMILES	CACTVS	3.385	Clc1ccc2c(c1)[CH](CN[S]2(=O)=O)C(=O)Nc3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CNS(=O)(=O)c4c3cc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CNS(=O)(=O)c4c3cc(cc4)Cl

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