Chemical Components in the PDB

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0B5 : Summary

Code

0B5

One-letter code

X

Molecule name

~{N}-[3-[(4~{R},5~{R},6~{S})-2-azanyl-6-[1,1-bis(fluoranyl)ethyl]-5-fluoranyl-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide

Systematic names

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

Formula

C19 H18 F5 N5 O3

Formal charge

0

Molecular weight

459.37 Da

SMILES

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

IUPAC InChI

InChI=1S/C19H18F5N5O3/c1-18(14(22)15(19(2,23)24)32-17(25)29-18)10-5-9(3-4-11(10)21)28-16(30)12-6-27-13(7-26-12)31-8-20/h3-7,14-15H,8H2,1-2H3,(H2,25,29)(H,28,30)/t14-,15-,18+/m0/s1

IUPAC InChI key

DKIWJWSKVCKJPV-RLFYNMQTSA-N
0B5

wwPDB Information

Atom count

50 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-28

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned