BioLiP

PDB

BioLiP

PDB CCD ID:

IOI

Number of entries in BioLiP:

Chemical formula:

C23 H24 F N7 O3

InChI:

InChI=1S/C23H24FN7O3/c1-4-29(2)22(33)17-13-25-30(3)20(17)21(32)27-19-8-10-31-14-18(26-23(31)28-19)15-6-5-7-16(12-15)34-11-9-24/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,26,27,28,32)

InChIKey:

JLXJSPCIVMCQRR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(OCCF)c4
ACDLabs 12.01	O=C(c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1cccc(OCCF)c1)N(C)CC
OpenEye OEToolkits 2.0.7	CCN(C)C(=O)c1cnn(c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(c4)OCCF)C

Name:

N~4~-ethyl-N~5~-{(4S)-2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl}-N~4~,1-dimethyl-1H-pyrazole-4,5-dicarboxamide

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).