BioLiP

PDB

BioLiP

PDB CCD ID:

9FS

Number of entries in BioLiP:

Chemical formula:

C20 H24 F3 N5 O

InChI:

InChI=1S/C20H24F3N5O/c1-10(2)28-17(18-13-6-27(7-14(13)18)12-8-29-9-12)4-16(26-28)11-3-15(20(21,22)23)19(24)25-5-11/h3-5,10,12-14,18H,6-9H2,1-2H3,(H2,24,25)/t13-,14+,18+

InChIKey:

POFXJLUVZXIDTP-UOIKSKOESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1nc(c(C(F)(F)F)cc1c2cc(n(C(C)C)n2)C3C4C3CN(C4)C5COC5)N
OpenEye OEToolkits 2.0.6	CC(C)n1c(cc(n1)c2cc(c(nc2)N)C(F)(F)F)C3C4C3CN(C4)C5COC5
OpenEye OEToolkits 2.0.6	CC(C)n1c(cc(n1)c2cc(c(nc2)N)C(F)(F)F)C3[C@H]4[C@@H]3CN(C4)C5COC5
CACTVS 3.385	CC(C)n1nc(cc1C2[C@H]3CN(C[C@@H]23)C4COC4)c5cnc(N)c(c5)C(F)(F)F
CACTVS 3.385	CC(C)n1nc(cc1C2[CH]3CN(C[CH]23)C4COC4)c5cnc(N)c(c5)C(F)(F)F

Name:

5-{5-[(1R,5S,6r)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine

ChEMBL:

CHEMBL3717481

ZINC:

ZINC000148073710

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).