Chemical Components in the PDB

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S6D : Summary

Code

S6D

One-letter code

X

Molecule name

2-[(1~{S},5~{R})-3-[2-[(2~{S})-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[(1~{S},5~{R})-3-[2-[(2~{S})-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid

Formula

C16 H19 F3 N4 O2

Formal charge

0

Molecular weight

356.343 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CCN1c2nc(cc(n2)C(F)(F)F)N3C[CH]4[CH](C3)C4CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC1CCN1c2nc(cc(n2)N3CC4C(C3)C4CC(=O)O)C(F)(F)F
Canonical SMILES CACTVS 3.385 C[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)N3C[C@@H]4[C@H](C3)C4CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1CCN1c2nc(cc(n2)N3C[C@@H]4[C@H](C3)C4CC(=O)O)C(F)(F)F

IUPAC InChI

InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1

IUPAC InChI key

MDUYWDNWFXSMJJ-XWLWVQCSSA-N
S6D

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-04

Last modified at

2020-09-18

Status

Released

Obsoleted

Not Assigned