Chemical Components in the PDB

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QJJ : Summary

Code

QJJ

One-letter code

X

Molecule name

N-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S},2~{S})-2-[(4~{a}~{S},7~{a}~{R})-2-azanyl-4,4~{a},5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7~{a}-yl]cyclopropyl]-5-fluoranyl-pyridine-2-carboxamide

Formula

C15 H17 F N4 O2 S

Formal charge

0

Molecular weight

336.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(NC1CC1C32N=C(N)SCC2COC3)(=O)c4ccc(cn4)F
SMILES CACTVS 3.385 NC1=N[C]2(COC[CH]2CS1)[CH]3C[CH]3NC(=O)c4ccc(F)cn4
SMILES OpenEye OEToolkits 2.0.7 c1cc(ncc1F)C(=O)NC2CC2C34COCC3CSC(=N4)N
Canonical SMILES CACTVS 3.385 NC1=N[C@]2(COC[C@H]2CS1)[C@H]3C[C@@H]3NC(=O)c4ccc(F)cn4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ncc1F)C(=O)N[C@H]2C[C@@H]2[C@]34COC[C@H]3CSC(=N4)N

IUPAC InChI

InChI=1S/C15H17FN4O2S/c16-9-1-2-11(18-4-9)13(21)19-12-3-10(12)15-7-22-5-8(15)6-23-14(17)20-15/h1-2,4,8,10,12H,3,5-7H2,(H2,17,20)(H,19,21)/t8-,10-,12-,15-/m0/s1

IUPAC InChI key

OWWIYTVWTQBRDL-FGAILIKWSA-N
QJJ

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-05

Last modified at

2019-12-06

Status

Released

Obsoleted

Not Assigned