BioLiP

PDB

BioLiP

PDB CCD ID:

FJV

Number of entries in BioLiP:

Chemical formula:

C20 H25 N7 O S

InChI:

InChI=1S/C20H25N7OS/c1-2-4-14-13(3-1)15-16-17(19(24-25-23-16)26-7-5-21-6-8-26)29-20(15)22-18(14)27-9-11-28-12-10-27/h21H,1-12H2

InChIKey:

ZPVQONCMKZBGTB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1COCCN1c3c2CCCCc2c4c(n3)sc5c4nnnc5N6CCNCC6
OpenEye OEToolkits 2.0.6	C1CCc2c(c3c4c(c(nnn4)N5CCNCC5)sc3nc2N6CCOCC6)C1
CACTVS 3.385	C1CCc2c(C1)c(nc3sc4c(nnnc4c23)N5CCNCC5)N6CCOCC6

Name:

4-(8-(piperazin-1-yl)-1,2,3,4-tetrahydro-[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-yl)morpholine;
5-(morpholin-4-yl)-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline

ChEMBL:

CHEMBL3980115

ZINC:

ZINC000000779464

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).