BioLiP

PDB

BioLiP

PDB CCD ID:

SWL

Number of entries in BioLiP:

Chemical formula:

C19 H23 N5 O S3

InChI:

InChI=1S/C19H23N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10,25,28H,4-5,8,20H2,1-3H3

InChIKey:

UNHFBUMWCMKPAQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCC[SH](O)c1sc2nc(cc(c3cnc(C)n3C)c2c1N)c4sccn4
OpenEye OEToolkits 2.0.7	CCCC[S@H](c1c(c2c(cc(nc2s1)c3nccs3)c4cnc(n4C)C)N)O
OpenEye OEToolkits 2.0.7	CCCCS(c1c(c2c(cc(nc2s1)c3nccs3)c4cnc(n4C)C)N)O
ACDLabs 12.01	Cc1ncc(n1C)c2c4c(nc(c2)c3nccs3)sc(c4N)S(O)CCCC

Name:

2-[butyl(oxidanyl)-$l^{3}-sulfanyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-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).