Chemical Components in the PDB

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C86 : Summary

Code

C86

One-letter code

X

Molecule name

N-[3-[(4S,6S)-2-azanyl-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[3-[(4~{S},6~{S})-2-azanyl-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide

Formula

C18 H16 F5 N5 O2 S

Formal charge

0

Molecular weight

461.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[C]1(C[CH](SC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F
SMILES OpenEye OEToolkits 2.0.6 CC1(CC(SC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF
Canonical SMILES CACTVS 3.385 C[C@]1(C[C@H](SC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@]1(C[C@H](SC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF

IUPAC InChI

InChI=1S/C18H16F5N5O2S/c1-17(5-13(18(21,22)23)31-16(24)28-17)10-4-9(2-3-11(10)20)27-15(29)12-6-26-14(7-25-12)30-8-19/h2-4,6-7,13H,5,8H2,1H3,(H2,24,28)(H,27,29)/t13-,17-/m0/s1

IUPAC InChI key

JRPAQOLQALFUAQ-GUYCJALGSA-N
C86

wwPDB Information

Atom count

47 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-12

Last modified at

2020-01-10

Status

Released

Obsoleted

Not Assigned