BioLiP

PDB

BioLiP

PDB CCD ID:

7IG

Number of entries in BioLiP:

Chemical formula:

C19 H19 F2 N5

InChI:

InChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)

InChIKey:

SRRWXMSVQYQCRX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCc1nc(N)nc(N)c1c2ccc(NCc3cc(F)cc(F)c3)cc2
OpenEye OEToolkits 1.5.0	CCc1c(c(nc(n1)N)N)c2ccc(cc2)NCc3cc(cc(c3)F)F
ACDLabs 10.04	Fc1cc(cc(F)c1)CNc3ccc(c2c(nc(nc2CC)N)N)cc3

Name:

5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE

ChEMBL:

CHEMBL230153

DrugBank:

DB07244

ZINC:

ZINC000014966588

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).