BioLiP

PDB

BioLiP

PDB CCD ID:

RI1

Number of entries in BioLiP:

Chemical formula:

C18 H14 Cl N3 O3 S

InChI:

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:

DEOCOIVMHQCEOX-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CNS(=O)(=O)c4c3cc(cc4)Cl
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CNS(=O)(=O)c4c3cc(cc4)Cl
ACDLabs 12.01	Clc1ccc2c(c1)C(CNS2(=O)=O)C(=O)Nc1cncc2ccccc21
CACTVS 3.385	Clc1ccc2c(c1)[CH](CN[S]2(=O)=O)C(=O)Nc3cncc4ccccc34
CACTVS 3.385	Clc1ccc2c(c1)[C@@H](CN[S]2(=O)=O)C(=O)Nc3cncc4ccccc34

Name:

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

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).