BioLiP

PDB

BioLiP

PDB CCD ID:

RMG

Number of entries in BioLiP:

Chemical formula:

C19 H28 N4 S2

InChI:

InChI=1S/C19H28N4S2/c20-17-16-14-8-3-1-4-9-15(14)25-18(16)22-19(21-17)24-13-7-12-23-10-5-2-6-11-23/h1-13H2,(H2,20,21,22)

InChIKey:

VTSCBVXWAWVRQU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1CCCCN1CCCSc2nc(N)c3c(n2)sc4c3CCCCC4
OpenEye OEToolkits 2.0.7	C1CCc2c(sc3c2c(nc(n3)SCCCN4CCCCC4)N)CC1
CACTVS 3.385	Nc1nc(SCCCN2CCCCC2)nc3sc4CCCCCc4c13

Name:

2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amine

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).