BioLiP

PDB

BioLiP

PDB CCD ID:

TW8

Number of entries in BioLiP:

Chemical formula:

C15 H14 N2 O3 S

InChI:

InChI=1S/C15H14N2O3S/c18-11-12-5-7-13(8-6-12)21(19,20)17-10-9-16-14-3-1-2-4-15(14)17/h1-8,11,16H,9-10H2

InChIKey:

GOMXOBFYQBMFTF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)NCCN2S(=O)(=O)c3ccc(cc3)C=O
CACTVS 3.385	O=Cc1ccc(cc1)[S](=O)(=O)N2CCNc3ccccc23

Name:

4-(3,4-dihydro-2~{H}-quinoxalin-1-ylsulfonyl)benzaldehyde

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).