BioLiP

PDB

BioLiP

PDB CCD ID:

HYZ

Number of entries in BioLiP:

Chemical formula:

C24 H27 F N8

InChI:

InChI=1S/C24H27FN8/c25-19-6-4-5-17(11-19)15-33-22-8-7-20(12-18(22)13-30-33)31-24-21(23(26)27-16-28-24)14-29-32-9-2-1-3-10-32/h4-8,11-13,16,29H,1-3,9-10,14-15H2,(H3,26,27,28,31)

InChIKey:

IMHOFYWDXRUQBM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Fc1cccc(c1)Cn3ncc2cc(ccc23)Nc4ncnc(c4CNN5CCCCC5)N
CACTVS 3.341	Nc1ncnc(Nc2ccc3n(Cc4cccc(F)c4)ncc3c2)c1CNN5CCCCC5
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)F)Cn2c3ccc(cc3cn2)Nc4c(c(ncn4)N)CNN5CCCCC5

Name:

N-[1-(3-fluorobenzyl)-1H-indazol-5-yl]-5-[(piperidin-1-ylamino)methyl]pyrimidine-4,6-diamine

ZINC:

ZINC000020149032

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).