BioLiP

PDB

BioLiP

PDB CCD ID:

6G3

Number of entries in BioLiP:

Chemical formula:

C27 H23 F3 N6 O

InChI:

InChI=1S/C27H23F3N6O/c1-15(2)25-35-22(23-24(31)32-12-13-36(23)25)20-10-11-21(19-9-4-3-8-18(19)20)34-26(37)33-17-7-5-6-16(14-17)27(28,29)30/h3-15H,1-2H3,(H2,31,32)(H2,33,34,37)

InChIKey:

MEJKZYOOTMLMBA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1nc(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c4ccccc24)c5n1ccnc5N
ACDLabs 12.01	c2nc(c1c(nc(C(C)C)n1c2)c3ccc(c4ccccc34)NC(Nc5cc(ccc5)C(F)(F)F)=O)N
OpenEye OEToolkits 2.0.4	CC(C)c1nc(c2n1ccnc2N)c3ccc(c4c3cccc4)NC(=O)Nc5cccc(c5)C(F)(F)F

Name:

N-{4-[8-amino-3-(propan-2-yl)imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl}-N'-[3-(trifluoromethyl)phenyl]urea

ChEMBL:

CHEMBL4471573

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).