Chemical Components in the PDB

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VOF : Summary

Code

VOF

One-letter code

X

Molecule name

(2~{R})-2-fluoranyl-2-(4-fluoranyl-1,2,4$l^{4}-triazacyclopenta-2,4-dien-1-yl)-1-phenyl-ethanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-2-fluoranyl-2-(4-fluoranyl-1,2,4$l^{4}-triazacyclopenta-2,4-dien-1-yl)-1-phenyl-ethanone

Formula

C10 H8 F2 N3 O

Formal charge

0

Molecular weight

224.187 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 F[CH](n1c[n](F)cn1)C(=O)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(=O)C(N2C=[N](C=N2)F)F
Canonical SMILES CACTVS 3.385 F[C@@H](n1c[n](F)cn1)C(=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(=O)[C@H](N2C=[N](C=N2)F)F

IUPAC InChI

InChI=1S/C10H8F2N3O/c11-10(15-7-14(12)6-13-15)9(16)8-4-2-1-3-5-8/h1-7,10H/t10-/m0/s1

IUPAC InChI key

RVNIFDQWHFAHJY-JTQLQIEISA-N
VOF

wwPDB Information

Atom count

24 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-21

Last modified at

2024-03-29

Status

Released

Obsoleted

Not Assigned