BioLiP

PDB

BioLiP

PDB CCD ID:

NF6

Number of entries in BioLiP:

Chemical formula:

C20 H21 N5 O2 S

InChI:

InChI=1S/C20H21N5O2S/c1-12-22-23-17(28-12)11-21-9-10-25-19(26)14-6-4-5-13-16(24(2)3)8-7-15(18(13)14)20(25)27/h4-8,21H,9-11H2,1-3H3

InChIKey:

MZVBLDCRQKXSHR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C3c1c2c(c(N(C)C)cc1)cccc2C(=O)N3CCNCc4nnc(s4)C
OpenEye OEToolkits 1.7.6	Cc1nnc(s1)CNCCN2C(=O)c3cccc4c3c(ccc4N(C)C)C2=O
CACTVS 3.385	CN(C)c1ccc2C(=O)N(CCNCc3sc(C)nn3)C(=O)c4cccc1c24

Name:

6-(dimethylamino)-2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

ChEMBL:

CHEMBL4544229

ZINC:

ZINC000224698099

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).