Chemical Components in the PDB

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FWB : Summary

Code

FWB

One-letter code

X

Molecule name

3-[(2~{S})-2-azanylpropyl]-5-(trifluoromethyl)phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[(2~{S})-2-azanylpropyl]-5-(trifluoromethyl)phenol

Formula

C10 H12 F3 N O

Formal charge

0

Molecular weight

219.204 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](N)Cc1cc(O)cc(c1)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 CC(Cc1cc(cc(c1)O)C(F)(F)F)N
Canonical SMILES CACTVS 3.385 C[C@H](N)Cc1cc(O)cc(c1)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](Cc1cc(cc(c1)O)C(F)(F)F)N

IUPAC InChI

InChI=1S/C10H12F3NO/c1-6(14)2-7-3-8(10(11,12)13)5-9(15)4-7/h3-6,15H,2,14H2,1H3/t6-/m0/s1

IUPAC InChI key

STNBHVRWYKPOSM-LURJTMIESA-N
FWB

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-03

Last modified at

2018-09-21

Status

Released

Obsoleted

Not Assigned