BioLiP

PDB

BioLiP

PDB CCD ID:

RVR

Number of entries in BioLiP:

Chemical formula:

C18 H18 Cl N3 O3 S

InChI:

InChI=1S/C18H18ClN3O3S/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/h5-8,10,15,21H,1-4,9H2,(H,22,23)/t15-/m1/s1

InChIKey:

HAFJUHKWFUKUJR-OAHLLOKOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc2c(c1)C(CNS2(=O)=O)C(=O)Nc1cncc2CCCCc21
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)[C@@H](CNS2(=O)=O)C(=O)Nc3cncc4c3CCCC4
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)C(CNS2(=O)=O)C(=O)Nc3cncc4c3CCCC4
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-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-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).