SEQ2FUN

BioLiP

PDB CCD ID: K5O
Number of entries in BioLiP: 2
Chemical formula: C33 H42 F3 N9 O2 S2
InChI: InChI=1S/C33H42F3N9O2S2/c1-21(43-11-13-44(14-12-43)49(4,46)47)19-45-25(18-37)15-27-22(2)23(5-6-29(27)45)20-42-9-7-24(8-10-42)39-30-28-16-26(17-33(34,35)36)48-31(28)41-32(38-3)40-30/h5-6,15-16,21,24H,7-14,17,19-20H2,1-4H3,(H2,38,39,40,41)/t21-/m0/s1
InChIKey: BGGALFIXXQOTPY-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1nc(NC2CCN(CC2)Cc3ccc4n(C[CH](C)N5CCN(CC5)[S](C)(=O)=O)c(cc4c3C)C#N)c6cc(CC(F)(F)F)sc6n1
CACTVS 3.385CNc1nc(NC2CCN(CC2)Cc3ccc4n(C[C@H](C)N5CCN(CC5)[S](C)(=O)=O)c(cc4c3C)C#N)c6cc(CC(F)(F)F)sc6n1
ACDLabs 12.01CS(=O)(=O)N1CCN(CC1)C(C)Cn1c2ccc(CN3CCC(CC3)Nc3nc(nc4sc(cc34)CC(F)(F)F)NC)c(C)c2cc1C#N
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1cc(n2CC(C)N3CCN(CC3)S(=O)(=O)C)C#N)CN4CCC(CC4)Nc5c6cc(sc6nc(n5)NC)CC(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1cc(n2C[C@H](C)N3CCN(CC3)S(=O)(=O)C)C#N)CN4CCC(CC4)Nc5c6cc(sc6nc(n5)NC)CC(F)(F)F
Name:Ziftomenib
ChEMBL: CHEMBL5095038
DrugBank: DB17171
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).