BioLiP

PDB

BioLiP

PDB CCD ID:

ASH

Number of entries in BioLiP:

Chemical formula:

C21 H19 Cl N6 O

InChI:

InChI=1S/C21H19ClN6O/c22-19-13-24-21-20(26-18(14-28(19)21)15-2-1-7-23-12-15)25-16-3-5-17(6-4-16)27-8-10-29-11-9-27/h1-7,12-14H,8-11H2,(H,25,26)

InChIKey:

FXFAGYZXIGMEEG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	Clc1cnc2n1cc(nc2Nc3ccc(cc3)N4CCOCC4)c5cccnc5
OpenEye OEToolkits 1.6.1	c1cc(cnc1)c2cn3c(cnc3c(n2)Nc4ccc(cc4)N5CCOCC5)Cl
ACDLabs 10.04	Clc1cnc2n1cc(nc2Nc4ccc(N3CCOCC3)cc4)c5cccnc5

Name:

3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine

ChEMBL:

CHEMBL1231066

ZINC:

ZINC000058650296

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).