BioLiP

PDB

BioLiP

PDB CCD ID:

9JL

Number of entries in BioLiP:

Chemical formula:

C26 H25 F N6 O

InChI:

InChI=1S/C26H25FN6O/c1-16-10-17(14-32(2)3)4-5-19(16)22-13-30-26(33-15-18(11-28)31-25(22)33)29-12-21-20-8-9-34-24(20)7-6-23(21)27/h4-7,10,13,15H,8-9,12,14H2,1-3H3,(H,29,30)

InChIKey:

FLCIOLFIDGTRCI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)Cc1ccc(c(C)c1)c2cnc(NCc3c(F)ccc4OCCc34)n5cc(nc25)C#N
ACDLabs 12.01	CN(C)Cc1ccc(c(C)c1)c1cnc(NCc2c(F)ccc3OCCc23)n2cc(C#N)nc12
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1c2cnc(n3c2nc(c3)C#N)NCc4c(ccc5c4CCO5)F)CN(C)C

Name:

(4S)-8-{4-[(dimethylamino)methyl]-2-methylphenyl}-5-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}imidazo[1,2-c]pyrimidine-2-carbonitrile;
MRTX-2219

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).