BioLiP

PDB

BioLiP

PDB CCD ID:

7G9

Number of entries in BioLiP:

Chemical formula:

C22 H24 F N5 O3

InChI:

InChI=1S/C22H24FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h4-10,13-14H,3,11-12H2,1-2H3,(H,25,29)(H2,24,26,27,28)

InChIKey:

PGJVJMYAHWTULI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1
OpenEye OEToolkits 2.0.6	CCC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3)OCCOC)F

Name:

~{N}-[3-[[5-fluoranyl-2-[[4-(2-methoxyethoxy)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propanamide

ZINC:

ZINC000621431573

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).