Chemical Components in the PDB

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S6S : Summary

Code

S6S

One-letter code

X

Molecule name

2-[(1~{R},5~{S})-3-[5-cyano-6-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid

Systematic names

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

Formula

C18 H19 F3 N4 O3

Formal charge

0

Molecular weight

396.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[CH]4[CH](C3)C4CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC1C(CN1c2c(c(cc(n2)N3CC4C(C3)C4CC(=O)O)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]4[C@@H](C3)C4CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1[C@@H](CN1c2c(c(cc(n2)N3C[C@@H]4[C@H](C3)C4CC(=O)O)C(F)(F)F)C#N)O

IUPAC InChI

InChI=1S/C18H19F3N4O3/c1-8-14(26)7-25(8)17-10(4-22)13(18(19,20)21)3-15(23-17)24-5-11-9(2-16(27)28)12(11)6-24/h3,8-9,11-12,14,26H,2,5-7H2,1H3,(H,27,28)/t8-,9-,11-,12+,14+/m0/s1

IUPAC InChI key

BMYWDILFDVCFJX-GMEDAVPMSA-N
S6S

wwPDB Information

Atom count

47 (28 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