BioLiP

PDB

BioLiP

PDB CCD ID:

1AJ

Number of entries in BioLiP:

Chemical formula:

C11 H11 N3 O S

InChI:

InChI=1S/C11H11N3OS/c15-11(14-5-3-12-8-14)13-4-1-10-9(7-13)2-6-16-10/h2-3,5-6,8H,1,4,7H2

InChIKey:

APSNVRPXZYEUPY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O=C(N1CCc2sccc2C1)n3ccnc3
OpenEye OEToolkits 1.7.6	c1csc2c1CN(CC2)C(=O)n3ccnc3
ACDLabs 12.01	O=C(N2CCc1sccc1C2)n3ccnc3

Name:

6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-yl)methanone

ZINC:

ZINC000032891633

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).