SEQ2FUN

BioLiP

PDB CCD ID: A1IG0
Number of entries in BioLiP: 1
Chemical formula: C33 H33 F N8 O5 S2
InChI: InChI=1S/C33H33FN8O5S2/c1-40(32-37-27(19-48-32)20-5-8-23(34)9-6-20)31-26(4-3-15-35-30(43)22-7-10-25-28(18-22)47-33(44)38-25)36-29-12-11-24(39-42(29)31)21-13-16-41(17-14-21)49(2,45)46/h5-12,18-19,21H,3-4,13-17H2,1-2H3,(H,35,43)(H,38,44)
InChIKey: WEWIOVRRMFIOFU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCCNC(=O)c5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCCNC(=O)c4ccc5c(c4)OC(=O)N5)c6nc(cs6)c7ccc(cc7)F
Name:N-(3-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)propyl)-2-oxo-2,3-dihydrobenzo[d]oxazole-6-carboxamide;
N-[3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propyl]-2-oxidanylidene-3H-1,3-benzoxazole-6-carboxamide
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).