BioLiP

PDB

BioLiP

PDB CCD ID:

RMJ

Number of entries in BioLiP:

Chemical formula:

C18 H25 N5 O S2

InChI:

InChI=1S/C18H25N5OS2/c19-16-15-12-5-4-6-13(12)26-17(15)22-18(21-16)25-11-14(24)20-7-10-23-8-2-1-3-9-23/h1-11H2,(H,20,24)(H2,19,21,22)

InChIKey:

WRJMGHAVQTXKPD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1nc(SCC(=O)NCCN2CCCCC2)nc3sc4CCCc4c13
OpenEye OEToolkits 2.0.7	C1CCN(CC1)CCNC(=O)CSc2nc(c3c4c(sc3n2)CCC4)N
ACDLabs 12.01	C(CNC(CSc1nc(N)c2c(n1)sc3c2CCC3)=O)N4CCCCC4

Name:

2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide

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).