Chemical Components in the PDB

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S6J : Summary

Code

S6J

One-letter code

X

Molecule name

6-[(1~{S},5~{R})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-[(1~{S},5~{R})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

Formula

C17 H19 F3 N4 O2

Formal charge

0

Molecular weight

368.354 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[CH]4C(CO)[CH]4C3
SMILES OpenEye OEToolkits 2.0.7 CC1C(CN1c2c(c(cc(n2)N3CC4C(C3)C4CO)C(F)(F)F)C#N)O
Canonical SMILES CACTVS 3.385 C[C@H]1[C@H](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[C@@H]4C(CO)[C@@H]4C3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1[C@@H](CN1c2c(c(cc(n2)N3C[C@@H]4[C@H](C3)C4CO)C(F)(F)F)C#N)O

IUPAC InChI

InChI=1S/C17H19F3N4O2/c1-8-14(26)6-24(8)16-9(3-21)13(17(18,19)20)2-15(22-16)23-4-10-11(5-23)12(10)7-25/h2,8,10-12,14,25-26H,4-7H2,1H3/t8-,10-,11+,12+,14+/m0/s1

IUPAC InChI key

GRYXXSZANMHFDN-QTSITOFLSA-N
S6J

wwPDB Information

Atom count

45 (26 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