BioLiP

PDB

BioLiP

PDB CCD ID:

ZLC

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O3 S

InChI:

InChI=1S/C16H19N3O3S/c1-12-4-5-14(22-12)15(20)18-6-8-19(9-7-18)16(21)17-11-13-3-2-10-23-13/h2-5,10H,6-9,11H2,1H3,(H,17,21)

InChIKey:

FSJIDIRPKORUPE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCc3cccs3
CACTVS 3.385	Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCc3sccc3
ACDLabs 12.01	O=C(NCc1cccs1)N1CCN(CC1)C(=O)c1ccc(C)o1

Name:

4-(5-methylfuran-2-carbonyl)-N-[(thiophen-2-yl)methyl]piperazine-1-carboxamide

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).