Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

40D : Summary

Code

40D

One-letter code

X

Molecule name

3-[2-bromanyl-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenyl-propan-1-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.9.2 3-[2-bromanyl-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenyl-propan-1-amine

Formula

C17 H17 Br F3 N O

Formal charge

0

Molecular weight

388.222 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNCCC(Oc1ccc(cc1Br)C(F)(F)F)c2ccccc2
SMILES OpenEye OEToolkits 1.9.2 CNCCC(c1ccccc1)Oc2ccc(cc2Br)C(F)(F)F
Canonical SMILES CACTVS 3.385 CNCCC(Oc1ccc(cc1Br)C(F)(F)F)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.9.2 CNCCC(c1ccccc1)Oc2ccc(cc2Br)C(F)(F)F

IUPAC InChI

InChI=1S/C17H17BrF3NO/c1-22-10-9-15(12-5-3-2-4-6-12)23-16-8-7-13(11-14(16)18)17(19,20)21/h2-8,11,15,22H,9-10H2,1H3

IUPAC InChI key

KZCOQBCCEHGWOG-UHFFFAOYSA-N
40D

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-22

Last modified at

2015-03-13

Status

Released

Obsoleted

Not Assigned