BioLiP

PDB

BioLiP

PDB CCD ID:

IUE

Number of entries in BioLiP:

Chemical formula:

C13 H14 Cl N3 O2 S

InChI:

InChI=1S/C13H14ClN3O2S/c1-5-7-9(15)10(11(18)16-6-3-4-6)20-13(7)17-12(19-2)8(5)14/h6H,3-4,15H2,1-2H3,(H,16,18)

InChIKey:

CTEGQKDJTBWFHW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c2c(c(sc2nc(c1Cl)OC)C(=O)NC3CC3)N
CACTVS 3.385	COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
ACDLabs 12.01	Cc1c(Cl)c(nc2sc(c(N)c12)C(=O)NC1CC1)OC

Name:

3-amino-5-chloro-N-cyclopropyl-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide

ChEMBL:

CHEMBL3770346

ZINC:

ZINC000043129833

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).