BioLiP

PDB

BioLiP

PDB CCD ID:

7DJ

Number of entries in BioLiP:

Chemical formula:

C18 H18 F4 N6 O3

InChI:

InChI=1S/C18H18F4N6O3/c1-18(31,7-29)6-25-17(30)11-5-24-16-10(23-2)4-12(27-28(11)16)26-15-13(21)8(19)3-9(20)14(15)22/h3-5,23,29,31H,6-7H2,1-2H3,(H,25,30)(H,26,27)/t18-/m1/s1

InChIKey:

HNSFAKGAIZARCR-GOSISDBHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(c(c(F)c(cc1F)F)Nc2cc(c3n(n2)c(cn3)C(NCC(C)(O)CO)=O)NC)F
CACTVS 3.385	CNc1cc(Nc2c(F)c(F)cc(F)c2F)nn3c(cnc13)C(=O)NC[C](C)(O)CO
OpenEye OEToolkits 2.0.6	C[C@@](CNC(=O)c1cnc2n1nc(cc2NC)Nc3c(c(cc(c3F)F)F)F)(CO)O
OpenEye OEToolkits 2.0.6	CC(CNC(=O)c1cnc2n1nc(cc2NC)Nc3c(c(cc(c3F)F)F)F)(CO)O
CACTVS 3.385	CNc1cc(Nc2c(F)c(F)cc(F)c2F)nn3c(cnc13)C(=O)NC[C@@](C)(O)CO

Name:

N-[(2R)-2,3-dihydroxy-2-methylpropyl]-8-(methylamino)-6-[(2,3,5,6-tetrafluorophenyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide

ZINC:

ZINC000584905381

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).