BioLiP

PDB

BioLiP

PDB CCD ID:

RMV

Number of entries in BioLiP:

Chemical formula:

C17 H25 N5 O S2

InChI:

InChI=1S/C17H25N5OS2/c1-3-22(4-2)9-8-19-13(23)10-24-17-20-15(18)14-11-6-5-7-12(11)25-16(14)21-17/h3-10H2,1-2H3,(H,19,23)(H2,18,20,21)

InChIKey:

IBVCPFKCFDMQIP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(C)N(CCNC(CSc1nc(c2c(n1)sc3c2CCC3)N)=O)CC
OpenEye OEToolkits 2.0.7	CCN(CC)CCNC(=O)CSc1nc(c2c3c(sc2n1)CCC3)N
CACTVS 3.385	CCN(CC)CCNC(=O)CSc1nc(N)c2c3CCCc3sc2n1

Name:

2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)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).