Chemical Components in the PDB

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9FS : Summary

Code

9FS

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
ACDLabs 12.01 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
OpenEye OEToolkits 2.0.6 5-[5-[(1~{S},5~{R})-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-yl-pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine

Formula

C20 H24 F3 N5 O

Formal charge

0

Molecular weight

407.433 Da

SMILES

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

IUPAC 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+

IUPAC InChI key

POFXJLUVZXIDTP-UOIKSKOESA-N
9FS

wwPDB Information

Atom count

53 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-08

Last modified at

2017-09-29

Status

Released

Obsoleted

Not Assigned