BioLiP

PDB

BioLiP

PDB CCD ID:

E4X

Number of entries in BioLiP:

Chemical formula:

C21 H18 Br N3 O4 S

InChI:

InChI=1S/C21H18BrN3O4S/c1-13(17-8-4-6-14-5-2-3-7-18(14)17)19(20-23-24-21(26)29-20)25-30(27,28)16-11-9-15(22)10-12-16/h2-13,19,25H,1H3,(H,24,26)/t13-,19+/m1/s1

InChIKey:

RXRDLPNXTGZSLC-YJYMSZOUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]([CH](N[S](=O)(=O)c1ccc(Br)cc1)C2=NNC(=O)O2)c3cccc4ccccc34
OpenEye OEToolkits 2.0.7	CC(c1cccc2c1cccc2)C(C3=NNC(=O)O3)NS(=O)(=O)c4ccc(cc4)Br
CACTVS 3.385	C[C@@H]([C@H](N[S](=O)(=O)c1ccc(Br)cc1)C2=NNC(=O)O2)c3cccc4ccccc34
OpenEye OEToolkits 2.0.7	C[C@H](c1cccc2c1cccc2)[C@@H](C3=NNC(=O)O3)NS(=O)(=O)c4ccc(cc4)Br

Name:

4-bromo-N-((1S,2R)-2-(naphthalen-1-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)benzenesulfonamide

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).