Chemical Components in the PDB

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DJC : Summary

Code

DJC

One-letter code

X

Molecule name

3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal

Formula

C16 H12 F4 O

Formal charge

0

Molecular weight

296.259 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1ccc(c(c1)c2ccc(CCC=O)cc2)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCC=O)c2cc(ccc2C(F)(F)F)F
Canonical SMILES CACTVS 3.385 Fc1ccc(c(c1)c2ccc(CCC=O)cc2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCC=O)c2cc(ccc2C(F)(F)F)F

IUPAC InChI

InChI=1S/C16H12F4O/c17-13-7-8-15(16(18,19)20)14(10-13)12-5-3-11(4-6-12)2-1-9-21/h3-10H,1-2H2

IUPAC InChI key

XUJWNTWFPWMSEV-UHFFFAOYSA-N
DJC

wwPDB Information

Atom count

33 (21 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