BioLiP

PDB

BioLiP

PDB CCD ID:

WR8

Number of entries in BioLiP:

Chemical formula:

C17 H21 N7 S

InChI:

InChI=1S/C17H21N7S/c1-18-15-11-5-3-2-4-10(11)12-13-14(25-17(12)20-15)16(22-23-21-13)24-8-6-19-7-9-24/h19H,2-9H2,1H3,(H,18,20)

InChIKey:

KOWHYIUBBFEWRP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCNCC5
ACDLabs 12.01	CNc1nc2sc3c(nnnc3c2c2CCCCc12)N1CCNCC1
OpenEye OEToolkits 2.0.7	CNc1c2c(c3c4c(c(nnn4)N5CCNCC5)sc3n1)CCCC2

Name:

N-methyl-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-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).