BioLiP

PDB

BioLiP

PDB CCD ID:

9L0

Number of entries in BioLiP:

Chemical formula:

C21 H18 F N7 O

InChI:

InChI=1S/C21H18FN7O/c1-12-7-18(28(2)27-12)16-10-25-21(29-11-13(8-23)26-20(16)29)24-9-15-14-5-6-30-19(14)4-3-17(15)22/h3-4,7,10-11H,5-6,9H2,1-2H3,(H,24,25)

InChIKey:

WUFADHRATSOXBZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(C)cc1c2cnc(NCc3c(F)ccc4OCCc34)n5cc(nc25)C#N
ACDLabs 12.01	Cc1cc(n(C)n1)c1cnc(NCc2c(F)ccc3OCCc23)n2cc(C#N)nc12
OpenEye OEToolkits 2.0.7	Cc1cc(n(n1)C)c2cnc(n3c2nc(c3)C#N)NCc4c(ccc5c4CCO5)F

Name:

(4R)-8-(1,3-dimethyl-1H-pyrazol-5-yl)-5-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}imidazo[1,2-c]pyrimidine-2-carbonitrile;
MRTX-1919

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).