Chemical Components in the PDB

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F96 : Summary

Code

F96

One-letter code

X

Molecule name

1-[6-(3-fluorophenyl)benzimidazol-1-yl]-3-[(2R,3S)-3-oxidanylpiperidin-2-yl]propan-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[6-(3-fluorophenyl)benzimidazol-1-yl]-3-[(2~{R},3~{S})-3-oxidanylpiperidin-2-yl]propan-2-one

Formula

C21 H22 F N3 O2

Formal charge

0

Molecular weight

367.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1CCCN[CH]1CC(=O)Cn2cnc3ccc(cc23)c4cccc(F)c4
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)F)c2ccc3c(c2)n(cn3)CC(=O)CC4C(CCCN4)O
Canonical SMILES CACTVS 3.385 O[C@H]1CCCN[C@@H]1CC(=O)Cn2cnc3ccc(cc23)c4cccc(F)c4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)F)c2ccc3c(c2)n(cn3)CC(=O)C[C@@H]4[C@H](CCCN4)O

IUPAC InChI

InChI=1S/C21H22FN3O2/c22-16-4-1-3-14(9-16)15-6-7-18-20(10-15)25(13-24-18)12-17(26)11-19-21(27)5-2-8-23-19/h1,3-4,6-7,9-10,13,19,21,23,27H,2,5,8,11-12H2/t19-,21+/m1/s1

IUPAC InChI key

VQOVGCNWRLIDFU-CTNGQTDRSA-N
F96

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-20

Last modified at

2023-06-30

Status

Released

Obsoleted

Not Assigned