Chemical Components in the PDB

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O0B : Summary

Code

O0B

One-letter code

X

Molecule name

(2~{S},3~{S})-2-azanyl-5,5,5-tris(fluoranyl)-3-methyl-pentanal

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S},3~{S})-2-azanyl-5,5,5-tris(fluoranyl)-3-methyl-pentanoic acid

Formula

C6 H10 F3 N O2

Formal charge

0

Molecular weight

185.144 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](CC(F)(F)F)[CH](N)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(CC(F)(F)F)C(C(=O)O)N
Canonical SMILES CACTVS 3.385 C[C@@H](CC(F)(F)F)[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](CC(F)(F)F)[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C6H10F3NO2/c1-3(2-6(7,8)9)4(10)5(11)12/h3-4H,2,10H2,1H3,(H,11,12)/t3-,4-/m0/s1

IUPAC InChI key

IISHLMOFSAYIEX-IMJSIDKUSA-N
O0B

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-13

Last modified at

2024-06-28

Status

Released

Obsoleted

Not Assigned