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BioLiP

PDB CCD ID: ASH
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.352Clc1cnc2n1cc(nc2Nc3ccc(cc3)N4CCOCC4)c5cccnc5
OpenEye OEToolkits 1.6.1c1cc(cnc1)c2cn3c(cnc3c(n2)Nc4ccc(cc4)N5CCOCC5)Cl
ACDLabs 10.04Clc1cnc2n1cc(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, Peter L 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).

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