BioLiP

PDB

BioLiP

PDB CCD ID:

RN4

Number of entries in BioLiP:

Chemical formula:

C24 H30 N4 S2

InChI:

InChI=1S/C24H30N4S2/c25-22-21-19-11-10-18(17-8-3-1-4-9-17)16-20(19)30-23(21)27-24(26-22)29-15-7-14-28-12-5-2-6-13-28/h1,3-4,8-9,18H,2,5-7,10-16H2,(H2,25,26,27)/t18-/m0/s1

InChIKey:

IMHDFRLOCDDLHN-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1nc(SCCCN2CCCCC2)nc3sc4C[C@H](CCc4c13)c5ccccc5
ACDLabs 12.01	C1CCCCN1CCCSc2nc(N)c5c(n2)sc3c5CCC(C3)c4ccccc4
CACTVS 3.385	Nc1nc(SCCCN2CCCCC2)nc3sc4C[CH](CCc4c13)c5ccccc5
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2CCc3c(sc4c3c(nc(n4)SCCCN5CCCCC5)N)C2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@H]2CCc3c(sc4c3c(nc(n4)SCCCN5CCCCC5)N)C2

Name:

(7S)-7-phenyl-2-{[3-(piperidin-1-yl)propyl]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).