Chemical Components in the PDB

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Q0R : Summary

Code

Q0R

One-letter code

X

Molecule name

2-[2,5-bis(fluoranyl)phenyl]pyrrolidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[2,5-bis(fluoranyl)phenyl]pyrrolidine

Formula

C10 H11 F2 N

Formal charge

0

Molecular weight

183.198 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1ccc(F)c(c1)[CH]2CCCN2
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1F)C2CCCN2)F
Canonical SMILES CACTVS 3.385 Fc1ccc(F)c(c1)[C@H]2CCCN2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1F)C2CCCN2)F

IUPAC InChI

InChI=1S/C10H11F2N/c11-7-3-4-9(12)8(6-7)10-2-1-5-13-10/h3-4,6,10,13H,1-2,5H2/t10-/m1/s1

IUPAC InChI key

NCXSNNVYILYEBC-SNVBAGLBSA-N
Q0R

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-09

Last modified at

2023-03-17

Status

Released

Obsoleted

Not Assigned