BioLiP

PDB

BioLiP

PDB CCD ID:

ROG

Number of entries in BioLiP:

Chemical formula:

C17 H24 N4 S2

InChI:

InChI=1S/C17H24N4S2/c1-21-8-4-5-11(9-21)10-22-17-19-15(18)14-12-6-2-3-7-13(12)23-16(14)20-17/h11H,2-10H2,1H3,(H2,18,19,20)/t11-/m0/s1

InChIKey:

JTFCZCDNOWUZNN-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCC[CH](CSc2nc(N)c3c(sc4CCCCc34)n2)C1
OpenEye OEToolkits 2.0.7	CN1CCCC(C1)CSc2nc(c3c4c(sc3n2)CCCC4)N
OpenEye OEToolkits 2.0.7	CN1CCC[C@@H](C1)CSc2nc(c3c4c(sc3n2)CCCC4)N
CACTVS 3.385	CN1CCC[C@H](CSc2nc(N)c3c(sc4CCCCc34)n2)C1
ACDLabs 12.01	C1CCC(CN1C)CSc2nc(c3c(n2)sc4c3CCCC4)N

Name:

2-({[(3S)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[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).