BioLiP

PDB

BioLiP

PDB CCD ID:

NF1

Number of entries in BioLiP:

Chemical formula:

C18 H16 N4 O2 S

InChI:

InChI=1S/C18H16N4O2S/c1-11-20-21-15(25-11)10-19-8-9-22-17(23)13-6-2-4-12-5-3-7-14(16(12)13)18(22)24/h2-7,19H,8-10H2,1H3

InChIKey:

YHPDOCZSFWEMOD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C3c1c2c(ccc1)cccc2C(=O)N3CCNCc4nnc(s4)C
OpenEye OEToolkits 1.7.6	Cc1nnc(s1)CNCCN2C(=O)c3cccc4c3c(ccc4)C2=O
CACTVS 3.385	Cc1sc(CNCCN2C(=O)c3cccc4cccc(C2=O)c34)nn1

Name:

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

ChEMBL:

CHEMBL4592668

ZINC:

ZINC000224698038

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).