BioLiP

PDB

BioLiP

PDB CCD ID:

738

Number of entries in BioLiP:

Chemical formula:

C16 H13 F N2 O S

InChI:

InChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)

InChIKey:

YVYPYORTKAIUGJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCCC3)C#N)F
ACDLabs 10.04	Fc1ccccc1C(=O)Nc2sc3c(c2C#N)CCCC3
CACTVS 3.341	Fc1ccccc1C(=O)Nc2sc3CCCCc3c2C#N

Name:

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide

ChEMBL:

CHEMBL234838

DrugBank:

DB07217

ZINC:

ZINC000000244028

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).