BioLiP

PDB

BioLiP

PDB CCD ID:

DEW

Number of entries in BioLiP:

Chemical formula:

C9 H12 N2 O S

InChI:

InChI=1S/C9H12N2OS/c10-5-9(12)11-3-1-8-7(6-11)2-4-13-8/h2,4H,1,3,5-6,10H2

InChIKey:

NRRHFNCSXNXKHA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1csc2c1CN(CC2)C(=O)CN
CACTVS 3.385	NCC(=O)N1CCc2sccc2C1

Name:

2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)ethanone

ZINC:

ZINC000021953445

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).