BioLiP

PDB

BioLiP

PDB CCD ID:

Q39

Number of entries in BioLiP:

Chemical formula:

C17 H21 N3 O2 S2

InChI:

InChI=1S/C17H21N3O2S2/c1-11-19-16(13-3-2-10-23-13)14(24-11)4-5-15(21)20-8-6-12(7-9-20)17(18)22/h2-3,10,12H,4-9H2,1H3,(H2,18,22)

InChIKey:

HRZYWKOZIFTEHZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nc(c(s1)CCC(=O)N2CCC(CC2)C(=O)N)c3cccs3
CACTVS 3.385	Cc1sc(CCC(=O)N2CCC(CC2)C(N)=O)c(n1)c3sccc3

Name:

1-[3-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)propanoyl]piperidine-4-carboxamide

ZINC:

ZINC000019819661

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).