BioLiP

PDB

BioLiP

PDB CCD ID:

H61

Number of entries in BioLiP:

Chemical formula:

C22 H22 N4 O2 S

InChI:

InChI=1S/C22H22N4O2S/c27-22(28)15-8-9-23-17-14-19(29-20(15)17)21-24-16-6-2-3-7-18(16)26(21)13-12-25-10-4-1-5-11-25/h2-3,6-9,14H,1,4-5,10-13H2,(H,27,28)

InChIKey:

FUHPYFIFOFNOHS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccnc2cc(sc12)c3nc4ccccc4n3CCN5CCCCC5
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)nc(n2CCN3CCCCC3)c4cc5c(s4)c(ccn5)C(=O)O
ACDLabs 12.01	C(=O)(O)c2c1sc(cc1ncc2)c4nc3ccccc3n4CCN5CCCCC5

Name:

2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid

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).