BioLiP

PDB

BioLiP

PDB CCD ID:

28R

Number of entries in BioLiP:

Chemical formula:

C24 H25 N3 O5 S

InChI:

InChI=1S/C24H25N3O5S/c1-24(2,3)18-12-14(16-7-6-10-25-22(16)28)11-17(21(18)31-4)23-26-19-13-15(27-33(5,29)30)8-9-20(19)32-23/h6-13,27H,1-5H3,(H,25,28)

InChIKey:

OCGFAZQFHNUKAT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1NC=CC=C1c4cc(c2nc3cc(ccc3o2)NS(=O)(=O)C)c(OC)c(c4)C(C)(C)C
OpenEye OEToolkits 1.7.6	CC(C)(C)c1cc(cc(c1OC)c2nc3cc(ccc3o2)NS(=O)(=O)C)C4=CC=CNC4=O
CACTVS 3.385	COc1c(cc(cc1C(C)(C)C)C2=CC=CNC2=O)c3oc4ccc(N[S](C)(=O)=O)cc4n3

Name:

N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide

ChEMBL:

CHEMBL2431464

ZINC:

ZINC000095920967

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).