BioLiP

PDB

BioLiP

PDB CCD ID:

R4N

Number of entries in BioLiP:

Chemical formula:

C25 H21 Cl N2 O4 S

InChI:

InChI=1S/C25H21ClN2O4S/c26-18-5-3-4-16(10-18)13-28-20-11-17(8-9-23(20)33-15-24(28)29)25(30)27-12-19-14-31-21-6-1-2-7-22(21)32-19/h1-11,19H,12-15H2,(H,27,30)/t19-/m0/s1

InChIKey:

JDJXOOKBURTXCO-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cccc(CN2C(=O)CSc3ccc(cc23)C(=O)NC[C@H]4COc5ccccc5O4)c1
CACTVS 3.385	Clc1cccc(CN2C(=O)CSc3ccc(cc23)C(=O)NC[CH]4COc5ccccc5O4)c1
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)OCC(O2)CNC(=O)c3ccc4c(c3)N(C(=O)CS4)Cc5cccc(c5)Cl
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)OC[C@@H](O2)CNC(=O)c3ccc4c(c3)N(C(=O)CS4)Cc5cccc(c5)Cl

Name:

4-[(3-chlorophenyl)methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanylidene-1,4-benzothiazine-6-carboxamide

ZINC:

ZINC000230472211

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).