BioLiP

PDB

BioLiP

PDB CCD ID:

A1IG5

Number of entries in BioLiP:

Chemical formula:

C32 H31 F N8 O5 S2

InChI:

InChI=1S/C32H31FN8O5S2/c1-39(31-36-26(18-47-31)19-3-5-21(33)6-4-19)30-25(10-12-29(42)34-22-7-8-24-27(17-22)46-32(43)37-24)35-28-11-9-23(38-41(28)30)20-13-15-40(16-14-20)48(2,44)45/h3-9,11,17-18,20H,10,12-16H2,1-2H3,(H,34,42)(H,37,43)

InChIKey:

MVJGOHXOHATEJY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCC(=O)Nc4ccc5c(c4)OC(=O)N5)c6nc(cs6)c7ccc(cc7)F
CACTVS 3.385	CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCC(=O)Nc5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C)(=O)=O

Name:

3-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)-N-(2-oxo-2,3-dihydrobenzo[d]oxazol-6-yl)propenamide;
3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(2-oxidanylidene-3H-1,3-benzoxazol-6-yl)propanamide

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).