BioLiP

PDB

BioLiP

PDB CCD ID:

FEW

Number of entries in BioLiP:

Chemical formula:

C31 H31 F3 N6 O

InChI:

InChI=1S/C31H31F3N6O/c1-21(2)28-7-5-24(16-23(28)4-6-27-18-36-29-19-35-8-9-40(27)29)30(41)37-26-15-22(14-25(17-26)31(32,33)34)20-39-12-10-38(3)11-13-39/h5,7-9,14-19,21H,10-13,20H2,1-3H3,(H,37,41)

InChIKey:

IUGBGEUCXVKGQK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)c1ccc(cc1C#Cc2cnc3n2ccnc3)C(=O)Nc4cc(cc(c4)C(F)(F)F)CN5CCN(CC5)C
CACTVS 3.385	CC(C)c1ccc(cc1C#Cc2cnc3cnccn23)C(=O)Nc4cc(CN5CCN(C)CC5)cc(c4)C(F)(F)F

Name:

3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide

ChEMBL:

CHEMBL4168305

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).