BioLiP

PDB

BioLiP

PDB CCD ID:

GV8

Number of entries in BioLiP:

Chemical formula:

C23 H18 N4 O3 S

InChI:

InChI=1S/C23H18N4O3S/c1-14-13-30-21-4-3-15(9-17(14)21)18-10-16(11-19-23(18)26-8-7-25-19)27-20-12-24-6-5-22(20)31(2,28)29/h3-13,27H,1-2H3

InChIKey:

OTFZEDIHBPYVKA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1coc2ccc(cc12)c3cc(Nc4cnccc4[S](C)(=O)=O)cc5nccnc35
OpenEye OEToolkits 2.0.6	Cc1coc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5S(=O)(=O)C

Name:

8-(3-methyl-1-benzofuran-5-yl)-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine

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).