BioLiP

PDB

BioLiP

PDB CCD ID:

RN7

Number of entries in BioLiP:

Chemical formula:

C18 H25 N5 O2 S2

InChI:

InChI=1S/C18H25N5O2S2/c19-16-15-12-3-1-2-4-13(12)27-17(15)22-18(21-16)26-11-14(24)20-5-6-23-7-9-25-10-8-23/h1-11H2,(H,20,24)(H2,19,21,22)

InChIKey:

CPHMUVOHJJACKB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C3Cc2c1c(N)nc(nc1sc2CC3)SCC(NCCN4CCOCC4)=O
OpenEye OEToolkits 2.0.7	C1CCc2c(c3c(nc(nc3s2)SCC(=O)NCCN4CCOCC4)N)C1
CACTVS 3.385	Nc1nc(SCC(=O)NCCN2CCOCC2)nc3sc4CCCCc4c13

Name:

2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(morpholin-4-yl)ethyl]acetamide

ZINC:

ZINC000019902880

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).