BioLiP

PDB

BioLiP

PDB CCD ID:

NQ5

Number of entries in BioLiP:

Chemical formula:

C25 H33 N3 O8 S

InChI:

InChI=1S/C25H33N3O8S/c1-31-5-6-37(29,30)27-23-8-18(10-26-25(23)32-2)17-7-19-12-33-16-22(19)24(9-17)36-15-21-11-28(3-4-35-21)20-13-34-14-20/h7-10,20-21,27H,3-6,11-16H2,1-2H3/t21-/m1/s1

InChIKey:

ZWPJBXLFZFLGMV-OAQYLSRUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCC[S](=O)(=O)Nc1cc(cnc1OC)c2cc3COCc3c(OC[C@H]4CN(CCO4)C5COC5)c2
OpenEye OEToolkits 2.0.7	COCCS(=O)(=O)Nc1cc(cnc1OC)c2cc3c(c(c2)OC[C@H]4CN(CCO4)C5COC5)COC3
OpenEye OEToolkits 2.0.7	COCCS(=O)(=O)Nc1cc(cnc1OC)c2cc3c(c(c2)OCC4CN(CCO4)C5COC5)COC3
CACTVS 3.385	COCC[S](=O)(=O)Nc1cc(cnc1OC)c2cc3COCc3c(OC[CH]4CN(CCO4)C5COC5)c2

Name:

2-methoxy-~{N}-[2-methoxy-5-[7-[[(2~{R})-4-(oxetan-3-yl)morpholin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]ethanesulfonamide

ChEMBL:

CHEMBL4579923

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).