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BioLiP

PDB CCD ID: 4EK
Number of entries in BioLiP: 1
Chemical formula: C21 H18 F N5
InChI: InChI=1S/C21H18FN5/c22-16-6-3-5-15(13-16)18-8-4-12-26(18)21-10-9-20-24-14-19(27(20)25-21)17-7-1-2-11-23-17/h1-3,5-7,9-11,13-14,18H,4,8,12H2/t18-/m1/s1
InChIKey: RKERQEKFTWWCEY-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccnc(c1)c2cnc3n2nc(cc3)N4CCC[C@@H]4c5cccc(c5)F
CACTVS 3.385Fc1cccc(c1)[CH]2CCCN2c3ccc4ncc(n4n3)c5ccccn5
ACDLabs 12.01c1(cccc(c1)C5CCCN5c4nn3c(ncc3c2ncccc2)cc4)F
OpenEye OEToolkits 1.9.2c1ccnc(c1)c2cnc3n2nc(cc3)N4CCCC4c5cccc(c5)F
CACTVS 3.385Fc1cccc(c1)[C@H]2CCCN2c3ccc4ncc(n4n3)c5ccccn5
Name:6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)imidazo[1,2-b]pyridazine
ChEMBL: CHEMBL3582439
ZINC: ZINC000116156918
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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