Chemical Components in the PDB

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FKY : Summary

Code

FKY

One-letter code

X

Molecule name

2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide
OpenEye OEToolkits 2.0.6 2-[(3~{R},4~{S})-3-fluoranyl-1-[2-[4-(trifluoromethyloxy)phenyl]ethanoyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)pyridine-3-carboxamide

Formula

C24 H23 F4 N5 O4

Formal charge

0

Molecular weight

521.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1n(C)cnc1c2cc(c(nc2)OC4C(CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC4)F)C(=O)N
SMILES CACTVS 3.385 Cn1cnc(c1)c2cnc(O[CH]3CCN(C[CH]3F)C(=O)Cc4ccc(OC(F)(F)F)cc4)c(c2)C(N)=O
SMILES OpenEye OEToolkits 2.0.6 Cn1cc(nc1)c2cc(c(nc2)OC3CCN(CC3F)C(=O)Cc4ccc(cc4)OC(F)(F)F)C(=O)N
Canonical SMILES CACTVS 3.385 Cn1cnc(c1)c2cnc(O[C@H]3CCN(C[C@H]3F)C(=O)Cc4ccc(OC(F)(F)F)cc4)c(c2)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cc(nc1)c2cc(c(nc2)O[C@H]3CCN(C[C@H]3F)C(=O)Cc4ccc(cc4)OC(F)(F)F)C(=O)N

IUPAC InChI

InChI=1S/C24H23F4N5O4/c1-32-12-19(31-13-32)15-9-17(22(29)35)23(30-10-15)36-20-6-7-33(11-18(20)25)21(34)8-14-2-4-16(5-3-14)37-24(26,27)28/h2-5,9-10,12-13,18,20H,6-8,11H2,1H3,(H2,29,35)/t18-,20+/m1/s1

IUPAC InChI key

XJIIVPVOGYFVME-QUCCMNQESA-N
FKY

wwPDB Information

Atom count

60 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-09

Last modified at

2018-06-15

Status

Released

Obsoleted

Not Assigned