BioLiP

PDB

BioLiP

PDB CCD ID:

FLJ

Number of entries in BioLiP:

Chemical formula:

C21 H20 F N7 O2

InChI:

InChI=1S/C21H20FN7O2/c1-13-12-29-18(15-9-24-25-10-15)11-23-20(29)19(26-13)27-17-3-2-14(8-16(17)22)21(30)28-4-6-31-7-5-28/h2-3,8-12H,4-7H2,1H3,(H,24,25)(H,26,27)

InChIKey:

FVUJKLFPRPTFJK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cn2c(cnc2c(n1)Nc3ccc(cc3F)C(=O)N4CCOCC4)c5c[nH]nc5
ACDLabs 12.01	n5c(Nc1c(cc(cc1)C(N2CCOCC2)=O)F)c4ncc(c3cnnc3)n4cc5C
CACTVS 3.385	Cc1cn2c(cnc2c(Nc3ccc(cc3F)C(=O)N4CCOCC4)n1)c5c[nH]nc5

Name:

(3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone

ChEMBL:

CHEMBL1836855

ZINC:

ZINC000072123421

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).