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BioLiP

PDB CCD ID: UAU
Number of entries in BioLiP: 2
Chemical formula: C23 H22 N6 O2
InChI: InChI=1S/C23H22N6O2/c1-16-14-28(11-12-31-16)21-8-9-24-13-19(21)27-23(30)18-7-10-25-29-15-20(26-22(18)29)17-5-3-2-4-6-17/h2-10,13,15-16H,11-12,14H2,1H3,(H,27,30)/t16-/m0/s1
InChIKey: MENVSADYTLLXLP-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CN(CCO1)c2ccncc2NC(=O)c3ccnn4cc(nc34)c5ccccc5
OpenEye OEToolkits 2.0.7CC1CN(CCO1)c2ccncc2NC(=O)c3ccnn4c3nc(c4)c5ccccc5
ACDLabs 12.01O=C(Nc1cnccc1N1CC(C)OCC1)c1ccnn2cc(nc21)c1ccccc1
CACTVS 3.385C[C@H]1CN(CCO1)c2ccncc2NC(=O)c3ccnn4cc(nc34)c5ccccc5
Name:(4S)-N-{4-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide
ChEMBL: CHEMBL5266553
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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