SEQ2FUN

BioLiP

PDB CCD ID: A1IGZ
Number of entries in BioLiP: 1
Chemical formula: C32 H31 F N8 O5 S2
InChI: InChI=1S/C32H31FN8O5S2/c1-39(31-36-26(18-47-31)19-3-6-22(33)7-4-19)30-25(11-14-34-29(42)21-5-8-24-27(17-21)46-32(43)37-24)35-28-10-9-23(38-41(28)30)20-12-15-40(16-13-20)48(2,44)45/h3-10,17-18,20H,11-16H2,1-2H3,(H,34,42)(H,37,43)
InChIKey: YJBSAZQFGYWOAC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCNC(=O)c4ccc5c(c4)OC(=O)N5)c6nc(cs6)c7ccc(cc7)F
CACTVS 3.385CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCNC(=O)c5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C)(=O)=O
Name:N-(2-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)ethyl)-2-oxo-2,3-dihydrobenzo[d]oxazole-6-carboxamide;
N-[2-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]ethyl]-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).