BioLiP

PDB

BioLiP

PDB CCD ID:

7XN

Number of entries in BioLiP:

Chemical formula:

C26 H33 N5 O4 S

InChI:

InChI=1S/C26H33N5O4S/c1-20(2)31-11-9-30(10-12-31)8-4-5-21-15-24(19-27-17-21)29-36(32,33)25-16-23(18-28-26(25)34-3)22-6-13-35-14-7-22/h6,15-20,29H,7-14H2,1-3H3

InChIKey:

WSRDHUWKQAFXNI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)N1CCN(CC1)CC#Cc2cc(cnc2)NS(=O)(=O)c3cc(cnc3OC)C4=CCOCC4
CACTVS 3.385	COc1ncc(cc1[S](=O)(=O)Nc2cncc(c2)C#CCN3CCN(CC3)C(C)C)C4=CCOCC4

Name:

5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-sulfonamide

ChEMBL:

CHEMBL4872328

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).