Chemical Components in the PDB

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0QQ : Summary

Code

0QQ

One-letter code

X

Molecule name

N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[3-[(4~{R},5~{R},6~{R})-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide

Formula

C20 H20 F2 N4 O3 S

Formal charge

0

Molecular weight

434.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1SC(=N[C](C)([CH]1F)c2cc(NC(=O)c3cc4OCCOc4cn3)ccc2F)N
SMILES OpenEye OEToolkits 2.0.7 CC1C(C(N=C(S1)N)(C)c2cc(ccc2F)NC(=O)c3cc4c(cn3)OCCO4)F
Canonical SMILES CACTVS 3.385 C[C@H]1SC(=N[C@@](C)([C@H]1F)c2cc(NC(=O)c3cc4OCCOc4cn3)ccc2F)N
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1[C@@H]([C@@](N=C(S1)N)(C)c2cc(ccc2F)NC(=O)c3cc4c(cn3)OCCO4)F

IUPAC InChI

InChI=1S/C20H20F2N4O3S/c1-10-17(22)20(2,26-19(23)30-10)12-7-11(3-4-13(12)21)25-18(27)14-8-15-16(9-24-14)29-6-5-28-15/h3-4,7-10,17H,5-6H2,1-2H3,(H2,23,26)(H,25,27)/t10-,17+,20-/m1/s1

IUPAC InChI key

LQVIUEMPEFSVOL-CPRIZNHFSA-N
0QQ

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-11

Last modified at

2022-02-18

Status

Released

Obsoleted

Not Assigned