BioLiP

PDB

BioLiP

PDB CCD ID:

CJ7

Number of entries in BioLiP:

Chemical formula:

C17 H20 F N5 S

InChI:

InChI=1S/C17H20FN5S/c1-22-14-6-5-12(18)11-13(14)15-16(22)19-17(21-20-15)24-10-9-23-7-3-2-4-8-23/h5-6,11H,2-4,7-10H2,1H3

InChIKey:

PJAMRTSMBXZGCY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cn1c2ccc(cc2c3c1nc(nn3)SCCN4CCCCC4)F
CACTVS 3.385	Cn1c2ccc(F)cc2c3nnc(SCCN4CCCCC4)nc13
ACDLabs 12.01	c1c2c(ccc1F)n(C)c3nc(nnc23)SCCN4CCCCC4

Name:

8-fluoro-5-methyl-3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole

ChEMBL:

CHEMBL1321509

ZINC:

ZINC000002436011

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).