BioLiP

PDB

BioLiP

PDB CCD ID:

RNJ

Number of entries in BioLiP:

Chemical formula:

C19 H26 N4 S2

InChI:

InChI=1S/C19H26N4S2/c1-13-6-7-14-15(12-13)25-18-16(14)17(20)21-19(22-18)24-11-5-10-23-8-3-2-4-9-23/h6-7,13H,2-5,8-12H2,1H3,(H2,20,21,22)/t13-/m1/s1

InChIKey:

NTILTIMGUJTVAB-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1Cc2c(c3c(nc(nc3s2)SCCCN4CCCCC4)N)C=C1
CACTVS 3.385	C[C@H]1Cc2sc3nc(SCCCN4CCCCC4)nc(N)c3c2C=C1
ACDLabs 12.01	C4CCCN(CCCSc1nc(c2c(n1)sc3c2C=CC(C3)C)N)C4
OpenEye OEToolkits 2.0.7	C[C@H]1Cc2c(c3c(nc(nc3s2)SCCCN4CCCCC4)N)C=C1
CACTVS 3.385	C[CH]1Cc2sc3nc(SCCCN4CCCCC4)nc(N)c3c2C=C1

Name:

(7S)-7-methyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-7,8-dihydro[1]benzothieno[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).