BioLiP

PDB

BioLiP

PDB CCD ID:

A1A5L

Number of entries in BioLiP:

Chemical formula:

C24 H32 F N7 O3

InChI:

InChI=1S/C24H32FN7O3/c1-16-14-31-22(32(16)17-3-7-24(8-4-17)34-11-12-35-24)13-21(29-31)27-20-5-9-26-23(28-20)30-10-6-19(33-2)18(25)15-30/h5,9,13-14,17-19H,3-4,6-8,10-12,15H2,1-2H3,(H,26,27,28,29)/t18-,19+/m0/s1

InChIKey:

GAQRUWQPUKBNTR-RBUKOAKNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cn2c(n1C3CCC4(CC3)OCCO4)cc(n2)Nc5ccnc(n5)N6CCC(C(C6)F)OC
CACTVS 3.385	CO[CH]1CCN(C[CH]1F)c2nccc(Nc3cc4n(cc(C)n4C5CCC6(CC5)OCCO6)n3)n2
ACDLabs 14.52	COC1CCN(CC1F)c1nccc(n1)Nc1cc2n(cc(C)n2C2CCC3(CC2)OCCO3)n1
CACTVS 3.385	CO[C@@H]1CCN(C[C@@H]1F)c2nccc(Nc3cc4n(cc(C)n4C5CCC6(CC5)OCCO6)n3)n2
OpenEye OEToolkits 2.0.7	Cc1cn2c(n1C3CCC4(CC3)OCCO4)cc(n2)Nc5ccnc(n5)N6CC[C@H]([C@H](C6)F)OC

Name:

(4S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-N-{2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1H-imidazo[1,2-b]pyrazol-6-amine;
AUR-8250

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).