Chemical Components in the PDB

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DJ0 : Summary

Code

DJ0

One-letter code

X

Molecule name

3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal

Formula

C16 H14 F2 O2

Formal charge

0

Molecular weight

276.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1cc(F)c(OCc2ccccc2)c(CCC=O)c1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COc2c(cc(cc2F)F)CCC=O
Canonical SMILES CACTVS 3.385 Fc1cc(F)c(OCc2ccccc2)c(CCC=O)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COc2c(cc(cc2F)F)CCC=O

IUPAC InChI

InChI=1S/C16H14F2O2/c17-14-9-13(7-4-8-19)16(15(18)10-14)20-11-12-5-2-1-3-6-12/h1-3,5-6,8-10H,4,7,11H2

IUPAC InChI key

SMGWBKIRLMNBMH-UHFFFAOYSA-N
DJ0

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-31

Last modified at

2020-03-20

Status

Released

Obsoleted

Not Assigned