BioLiP

PDB

BioLiP

PDB CCD ID:

NS3

Number of entries in BioLiP:

Chemical formula:

C18 H28 N4 O4 S2

InChI:

InChI=1S/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3/t18-/m0/s1

InChIKey:

CUMKMTBOHBENJI-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CN1CCN(CC1)[S](=O)(=O)c2cc3c(N[C@@H](N[S]3(=O)=O)C4CCCC4)cc2C
ACDLabs 10.04	O=S(=O)(c1c(cc2c(c1)S(=O)(=O)NC(N2)C3CCCC3)C)N4CCN(C)CC4
OpenEye OEToolkits 1.5.0	Cc1cc2c(cc1S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)N[C@H](N2)C4CCCC4
CACTVS 3.341	CN1CCN(CC1)[S](=O)(=O)c2cc3c(N[CH](N[S]3(=O)=O)C4CCCC4)cc2C
OpenEye OEToolkits 1.5.0	Cc1cc2c(cc1S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)NC(N2)C4CCCC4

Name:

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

DrugBank:

DB08303

ZINC:

ZINC000053683061

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).