BioLiP

PDB

BioLiP

PDB CCD ID:

RLK

Number of entries in BioLiP:

Chemical formula:

C19 H27 Br N6 O4 S

InChI:

InChI=1S/C19H27BrN6O4S/c1-24(2)6-3-11-31(28,29)26-9-7-25(8-10-26)14-4-5-15(20)16(12-14)22-18(27)17-13-30-19(21)23-17/h4-5,12-13H,3,6-11H2,1-2H3,(H2,21,23)(H,22,27)

InChIKey:

GTJMWLKWMPRNKA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)CCCS(=O)(=O)N1CCN(CC1)c2ccc(c(c2)NC(=O)c3coc(n3)N)Br
CACTVS 3.385	CN(C)CCC[S](=O)(=O)N1CCN(CC1)c2ccc(Br)c(NC(=O)c3coc(N)n3)c2

Name:

2-azanyl-~{N}-[2-bromanyl-5-[4-[3-(dimethylamino)propylsulfonyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide

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).