BioLiP

PDB

BioLiP

PDB CCD ID:

NTU

Number of entries in BioLiP:

Chemical formula:

C18 H38 N4 S2

InChI:

InChI=1S/C18H38N4S2/c1-23-17(19)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-18(20)24-2/h3-16H2,1-2H3,(H2,19,21)(H2,20,22)

InChIKey:

IOKDMHHZKWLWKO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CSC(=NCCCCCCCCCCCCCCN=C(N)SC)N
CACTVS 3.341	CSC(N)=NCCCCCCCCCCCCCCN=C(N)SC
ACDLabs 10.04	N(=C(/SC)N)\CCCCCCCCCCCCCC/N=C(\SC)N
OpenEye OEToolkits 1.5.0	CS/C(=N\CCCCCCCCCCCCCCN=C(N)SC)/N

Name:

N1,N14-BIS((S-METHYL)ISOTHIOUREIDO)TETRADECANE

DrugBank:

DB02979

ZINC:

ZINC000012502908

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).