SEQ2FUN

BioLiP

PDB CCD ID: A1IDS
Number of entries in BioLiP: 2
Chemical formula: C26 H30 F6 N6 O3
InChI: InChI=1S/C26H30F6N6O3/c1-41-13-19(37-12-20(26(30,31)32)35-24(37)40)16-9-21-34-18(11-38(21)33-10-16)22(15-4-6-25(28,29)7-5-15)36-23(39)17(27)8-14-2-3-14/h8-11,14-15,19-20,22H,2-7,12-13H2,1H3,(H,35,40)(H,36,39)/b17-8+/t19-,20+,22+/m1/s1
InChIKey: DXCQOGDIWJABPB-RLVXRTCBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC[C@H](c1cc2nc(cn2nc1)[C@H](C3CCC(CC3)(F)F)NC(=O)/C(=C\C4CC4)/F)N5C[C@H](NC5=O)C(F)(F)F
CACTVS 3.385COC[CH](N1C[CH](NC1=O)C(F)(F)F)c2cnn3cc(nc3c2)[CH](NC(=O)C(F)=CC4CC4)C5CCC(F)(F)CC5
OpenEye OEToolkits 2.0.7COCC(c1cc2nc(cn2nc1)C(C3CCC(CC3)(F)F)NC(=O)C(=CC4CC4)F)N5CC(NC5=O)C(F)(F)F
CACTVS 3.385COC[C@@H](N1C[C@H](NC1=O)C(F)(F)F)c2cnn3cc(nc3c2)[C@@H](NC(=O)\C(F)=C/C4CC4)C5CCC(F)(F)CC5
Name:(~{E})-~{N}-[(~{S})-[4,4-bis(fluoranyl)cyclohexyl]-[7-[(1~{S})-2-methoxy-1-[(4~{S})-2-oxidanylidene-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide
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).