BioLiP

PDB

BioLiP

PDB CCD ID:

ZRM

Number of entries in BioLiP:

Chemical formula:

C18 H12 N2 O2 S

InChI:

InChI=1S/C18H12N2O2S/c21-13-3-1-11(2-4-13)15-10-20-18(22)14-9-16(23-17(14)15)12-5-7-19-8-6-12/h1-10,21H,(H,20,22)

InChIKey:

CCZJKJIDVXAPAV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C2c1cc(sc1C(=CN2)c3ccc(O)cc3)c4ccncc4
CACTVS 3.385	Oc1ccc(cc1)C2=CNC(=O)c3cc(sc23)c4ccncc4
OpenEye OEToolkits 1.9.2	c1cc(ccc1C2=CNC(=O)c3c2sc(c3)c4ccncc4)O

Name:

7-(4-HYDROXYPHENYL)-2-PYRIDIN-4-YL-5H-THIENO[3,2-C]PYRIDIN-4-ONE

ChEMBL:

CHEMBL1738953

ZINC:

ZINC000066157017

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).