BioLiP

PDB

BioLiP

PDB CCD ID:

HHL

Number of entries in BioLiP:

Chemical formula:

C23 H21 Cl2 F N4 O4

InChI:

InChI=1S/C23H21Cl2FN4O4/c1-12-6-5-7-16(29-22(31)13(2)26)21(12)30-23-27-9-14(10-28-23)34-11-15-19(24)17(32-3)8-18(33-4)20(15)25/h5-10H,2,11H2,1,3-4H3,(H,29,31)(H,27,28,30)

InChIKey:

GRLPJXHTSUIFNY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)NC(=O)C(=C)F
CACTVS 3.385	COc1cc(OC)c(Cl)c(COc2cnc(Nc3c(C)cccc3NC(=O)C(F)=C)nc2)c1Cl

Name:

N-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3-methyl-phenyl]-2-fluoranyl-prop-2-enamide

ChEMBL:

CHEMBL4757810

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).