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BioLiP

PDB CCD ID: JKO
Number of entries in BioLiP: 5
Chemical formula: C23 H22 N6 O3
InChI: InChI=1S/C23H22N6O3/c1-27-21(18(14-24-27)23(31)28-9-11-32-12-10-28)22(30)25-17-7-8-29-15-19(26-20(29)13-17)16-5-3-2-4-6-16/h2-8,13-15H,9-12H2,1H3,(H,25,30)
InChIKey: YWXZEIPVVSJGRV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3ccn4cc(nc4c3)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCOCC2)C(=O)Nc3ccn4cc(nc4c3)c5ccccc5
ACDLabs 12.01O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1)N1CCOCC1
Name:1-methyl-4-(morpholine-4-carbonyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
ChEMBL: CHEMBL2180796
ZINC: ZINC000068267365
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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