BioLiP

PDB

BioLiP

PDB CCD ID:

NS6

Number of entries in BioLiP:

Chemical formula:

C18 H27 N3 O4 S2

InChI:

InChI=1S/C18H27N3O4S2/c1-20-8-10-21(11-9-20)27(24,25)16-7-6-15-12-17(14-4-2-3-5-14)19-26(22,23)18(15)13-16/h6-7,13-14,17,19H,2-5,8-12H2,1H3/t17-/m1/s1

InChIKey:

QZBQVXXESPXFPZ-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN1CCN(CC1)S(=O)(=O)c2ccc3c(c2)S(=O)(=O)NC(C3)C4CCCC4
CACTVS 3.341	CN1CCN(CC1)[S](=O)(=O)c2ccc3C[C@@H](N[S](=O)(=O)c3c2)C4CCCC4
OpenEye OEToolkits 1.5.0	CN1CCN(CC1)S(=O)(=O)c2ccc3c(c2)S(=O)(=O)N[C@H](C3)C4CCCC4
ACDLabs 10.04	O=S(=O)(c1ccc2c(c1)S(=O)(=O)NC(C2)C3CCCC3)N4CCN(C)CC4
CACTVS 3.341	CN1CCN(CC1)[S](=O)(=O)c2ccc3C[CH](N[S](=O)(=O)c3c2)C4CCCC4

Name:

(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide

DrugBank:

DB08304

ZINC:

ZINC000038397218

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).