BioLiP

PDB

BioLiP

PDB CCD ID:

IE6

Number of entries in BioLiP:

Chemical formula:

C14 H16 N4 O2 S2

InChI:

InChI=1S/C14H16N4O2S2/c1-9-8-11-10(4-6-16-14(11)18-9)12-2-3-13(21-12)22(19,20)17-7-5-15/h2-4,6,8,17H,5,7,15H2,1H3,(H,16,18)

InChIKey:

AETIDEIXYCAWOW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1[nH]c2nccc(c3sc(cc3)[S](=O)(=O)NCCN)c2c1
ACDLabs 12.01	O=S(=O)(c3sc(c1c2c(ncc1)nc(c2)C)cc3)NCCN
OpenEye OEToolkits 1.9.2	Cc1cc2c(ccnc2[nH]1)c3ccc(s3)S(=O)(=O)NCCN

Name:

N-(2-aminoethyl)-5-{2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-sulfonamide

ChEMBL:

CHEMBL3330172

ZINC:

ZINC000095921116

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).