BioLiP

PDB

BioLiP

PDB CCD ID:

NQ2

Number of entries in BioLiP:

Chemical formula:

C25 H35 N3 O6 S

InChI:

InChI=1S/C25H35N3O6S/c1-25(2,29)20-5-7-28(8-6-20)9-10-34-23-13-17(11-19-15-33-16-21(19)23)18-12-22(27-35(4,30)31)24(32-3)26-14-18/h11-14,20,27,29H,5-10,15-16H2,1-4H3

InChIKey:

YTBODSVQSOILIJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ncc(cc1N[S](C)(=O)=O)c2cc3COCc3c(OCCN4CCC(CC4)C(C)(C)O)c2
OpenEye OEToolkits 2.0.7	CC(C)(C1CCN(CC1)CCOc2cc(cc3c2COC3)c4cc(c(nc4)OC)NS(=O)(=O)C)O

Name:

~{N}-[2-methoxy-5-[7-[2-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]methanesulfonamide

ChEMBL:

CHEMBL4556087

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).