BioLiP

PDB

BioLiP

PDB CCD ID:

Q5D

Number of entries in BioLiP:

Chemical formula:

C16 H14 N2 O S

InChI:

InChI=1S/C16H14N2OS/c17-10-12-3-5-13(6-4-12)16(19)18(14-7-8-14)11-15-2-1-9-20-15/h1-6,9,14H,7-8,11H2

InChIKey:

WYAGGMZTARRIDX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(N(Cc1sccc1)C2CC2)c3ccc(cc3)C#N
OpenEye OEToolkits 2.0.7	c1cc(sc1)CN(C2CC2)C(=O)c3ccc(cc3)C#N
ACDLabs 12.01	c1(ccc(cc1)C(N(C2CC2)Cc3sccc3)=O)C#N

Name:

4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide

ChEMBL:

CHEMBL4758943

ZINC:

ZINC000030303842

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).