BioLiP

PDB

BioLiP

PDB CCD ID:

N6U

Number of entries in BioLiP:

Chemical formula:

C9 H11 N3 O2 S

InChI:

InChI=1S/C9H11N3O2S/c1-2-15(13,14)12-8-4-6-11-9-7(8)3-5-10-9/h3-6H,2H2,1H3,(H2,10,11,12)

InChIKey:

KBQTUGASKMRCFK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[S](=O)(=O)Nc1ccnc2[nH]ccc12
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)Nc1ccnc2c1cc[nH]2

Name:

~{N}-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)ethanesulfonamide

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).