BioLiP

PDB

BioLiP

PDB CCD ID:

DZ9

Number of entries in BioLiP:

Chemical formula:

C18 H12 F N3 O S2

InChI:

InChI=1S/C18H12FN3OS2/c19-10-3-1-4-11(9-10)21-17(23)16-15(20)12-6-7-13(22-18(12)25-16)14-5-2-8-24-14/h1-9H,20H2,(H,21,23)

InChIKey:

UCTSEHMMSSIODN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Nc1c(sc2nc(ccc12)c3sccc3)C(=O)Nc4cccc(F)c4
ACDLabs 10.04	Fc1cccc(c1)NC(=O)c3sc2nc(ccc2c3N)c4sccc4
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)F)NC(=O)c2c(c3ccc(nc3s2)c4cccs4)N

Name:

3-amino-N-(3-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide

ChEMBL:

CHEMBL1084955

ZINC:

ZINC000002488404

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).