BioLiP

PDB

BioLiP

PDB CCD ID:

A1IDT

Number of entries in BioLiP:

Chemical formula:

C25 H27 F7 N8 O2

InChI:

InChI=1S/C25H27F7N8O2/c1-23(26,27)20-37-38-21(42-20)36-18(12-4-6-24(28,29)7-5-12)15-10-40-17(34-15)8-14(9-33-40)19(13-2-3-13)39-11-16(25(30,31)32)35-22(39)41/h8-10,12-13,16,18-19H,2-7,11H2,1H3,(H,35,41)(H,36,38)/t16-,18-,19+/m0/s1

InChIKey:

JKAYAIYRZARNRQ-YTQUADARSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1nnc(o1)NC(c2cn3c(n2)cc(cn3)C(C4CC4)N5CC(NC5=O)C(F)(F)F)C6CCC(CC6)(F)F)(F)F
CACTVS 3.385	CC(F)(F)c1oc(N[CH](C2CCC(F)(F)CC2)c3cn4ncc(cc4n3)[CH](C5CC5)N6C[CH](NC6=O)C(F)(F)F)nn1
CACTVS 3.385	CC(F)(F)c1oc(N[C@@H](C2CCC(F)(F)CC2)c3cn4ncc(cc4n3)[C@@H](C5CC5)N6C[C@H](NC6=O)C(F)(F)F)nn1
OpenEye OEToolkits 2.0.7	CC(c1nnc(o1)N[C@H](c2cn3c(n2)cc(cn3)[C@@H](C4CC4)N5C[C@H](NC5=O)C(F)(F)F)C6CCC(CC6)(F)F)(F)F

Name:

(4~{S})-1-[(~{R})-[2-[(~{S})-[4,4-bis(fluoranyl)cyclohexyl]-[[5-[1,1-bis(fluoranyl)ethyl]-1,3,4-oxadiazol-2-yl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropyl-methyl]-4-(trifluoromethyl)imidazolidin-2-one

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).