BioLiP

PDB

BioLiP

PDB CCD ID:

BS6

Number of entries in BioLiP:

Chemical formula:

C23 H25 N5 O4 S

InChI:

InChI=1S/C23H25N5O4S/c1-26-10-12-28(13-11-26)20-14-15-21-17(27(2)23(15)29)9-8-16(22(21)24-20)25-33(30,31)19-7-5-4-6-18(19)32-3/h4-9,14,25H,10-13H2,1-3H3

InChIKey:

OCFSAAGNZRGIDJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1CCN(CC1)c2cc3c4c(ccc(c4n2)NS(=O)(=O)c5ccccc5OC)N(C3=O)C
CACTVS 3.385	COc1ccccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)c4cc(nc2c34)N5CCN(C)CC5

Name:

2-methoxy-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide

ChEMBL:

CHEMBL4472607

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).