BioLiP

PDB

BioLiP

PDB CCD ID:

RNV

Number of entries in BioLiP:

Chemical formula:

C18 H27 N5 O S2

InChI:

InChI=1S/C18H27N5OS2/c1-3-23(4-2)10-9-20-14(24)11-25-18-21-16(19)15-12-7-5-6-8-13(12)26-17(15)22-18/h3-11H2,1-2H3,(H,20,24)(H2,19,21,22)

InChIKey:

IQQWKKVZCVYLKR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(CC)CCNC(=O)CSc1nc(N)c2c3CCCCc3sc2n1
OpenEye OEToolkits 2.0.7	CCN(CC)CCNC(=O)CSc1nc(c2c3c(sc2n1)CCCC3)N
ACDLabs 12.01	C(CNC(CSc1nc(N)c2c(n1)sc3c2CCCC3)=O)N(CC)CC

Name:

2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[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).