BioLiP

PDB

BioLiP

PDB CCD ID:

7G8

Number of entries in BioLiP:

Chemical formula:

C26 H24 F N7 O3

InChI:

InChI=1S/C26H24FN7O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2/h4-15H,3H2,1-2H3,(H,28,36)(H,31,35)(H2,30,32,33,34)

InChIKey:

JTYHXYSMSXOMLI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3)Oc4ccnc(c4)C(=O)NC)F
CACTVS 3.385	CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(c4)C(=O)NC)cc3)ncc2F)c1

Name:

4-[4-[[5-fluoranyl-4-[[3-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]phenoxy]-~{N}-methyl-pyridine-2-carboxamide

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).