Chemical Components in the PDB

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L49 : Summary

Code

L49

One-letter code

X

Molecule name

(1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate
OpenEye OEToolkits 2.0.7 [(1~{S})-1-(4-fluorophenyl)-2-imidazol-1-yl-ethyl] 3-(trifluoromethyl)benzoate

Formula

C19 H14 F4 N2 O2

Formal charge

0

Molecular weight

378.32 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cccc(c1)C(=O)OC(Cn1ccnc1)c1ccc(F)cc1
SMILES CACTVS 3.385 Fc1ccc(cc1)[CH](Cn2ccnc2)OC(=O)c3cccc(c3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)C(F)(F)F)C(=O)OC(Cn2ccnc2)c3ccc(cc3)F
Canonical SMILES CACTVS 3.385 Fc1ccc(cc1)[C@@H](Cn2ccnc2)OC(=O)c3cccc(c3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)C(F)(F)F)C(=O)O[C@H](Cn2ccnc2)c3ccc(cc3)F

IUPAC InChI

InChI=1S/C19H14F4N2O2/c20-16-6-4-13(5-7-16)17(11-25-9-8-24-12-25)27-18(26)14-2-1-3-15(10-14)19(21,22)23/h1-10,12,17H,11H2/t17-/m1/s1

IUPAC InChI key

FQDXUJLXGMFAIY-QGZVFWFLSA-N
L49

wwPDB Information

Atom count

41 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-23

Last modified at

2022-07-22

Status

Released

Obsoleted

Not Assigned