BioLiP

PDB

BioLiP

PDB CCD ID:

B2X

Number of entries in BioLiP:

Chemical formula:

C16 H13 Cl N4 O S

InChI:

InChI=1S/C16H13ClN4OS/c1-23-16-20-14(19-15(18)21-16)13-10-4-2-3-8-6-22-7-9(12(8)10)5-11(13)17/h2-5H,6-7H2,1H3,(H2,18,19,20,21)

InChIKey:

FPTCGMGLTQPTGE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc2c(c1cccc3c1c(c2)COC3)c4nc(nc(SC)n4)N
OpenEye OEToolkits 1.7.2	CSc1nc(nc(n1)N)c2c3cccc4c3c(cc2Cl)COC4
CACTVS 3.370	CSc1nc(N)nc(n1)c2c(Cl)cc3COCc4cccc2c34

Name:

4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine

ChEMBL:

CHEMBL1834096

ZINC:

ZINC000072126864

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).