BioLiP

PDB

BioLiP

PDB CCD ID:

NS7

Number of entries in BioLiP:

Chemical formula:

C19 H29 N3 O4 S2

InChI:

InChI=1S/C19H29N3O4S2/c1-14-11-16-12-17(15-5-3-4-6-15)20-27(23,24)19(16)13-18(14)28(25,26)22-9-7-21(2)8-10-22/h11,13,15,17,20H,3-10,12H2,1-2H3/t17-/m1/s1

InChIKey:

KQAGZLQCEURCKJ-QGZVFWFLSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CN1CCN(CC1)[S](=O)(=O)c2cc3c(C[CH](N[S]3(=O)=O)C4CCCC4)cc2C
ACDLabs 10.04	O=S(=O)(c1c(cc2c(c1)S(=O)(=O)NC(C2)C3CCCC3)C)N4CCN(C)CC4
OpenEye OEToolkits 1.5.0	Cc1cc2c(cc1S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)NC(C2)C4CCCC4
OpenEye OEToolkits 1.5.0	Cc1cc2c(cc1S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)N[C@H](C2)C4CCCC4
CACTVS 3.341	CN1CCN(CC1)[S](=O)(=O)c2cc3c(C[C@@H](N[S]3(=O)=O)C4CCCC4)cc2C

Name:

(3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide

DrugBank:

DB08305

ZINC:

ZINC000039286895

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).