BioLiP

PDB

BioLiP

PDB CCD ID:

VNN

Number of entries in BioLiP:

Chemical formula:

C11 H16 N2 O S

InChI:

InChI=1S/C11H16N2OS/c1-9-7-10(8-15-9)11(14)13-5-3-12(2)4-6-13/h7-8H,3-6H2,1-2H3

InChIKey:

SXUGOFSFLSCLEM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1cc(cs1)C(=O)N1CCN(C)CC1
OpenEye OEToolkits 2.0.7	Cc1cc(cs1)C(=O)N2CCN(CC2)C
CACTVS 3.385	CN1CCN(CC1)C(=O)c2csc(C)c2

Name:

(4-methylpiperazin-1-yl)(5-methylthiophen-3-yl)methanone

ZINC:

ZINC000016580790

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).