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D6A : Summary

Code

D6A

One-letter code

X

Molecule name

(3R,5R)-5-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-3-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,5R)-5-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-3-ol
OpenEye OEToolkits 2.0.6 (3~{R},5~{R})-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

Formula

C13 H12 F3 N3 O2

Formal charge

0

Molecular weight

299.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(C(F)(F)F)ccc1c2noc(n2)C3CC(O)CN3
SMILES CACTVS 3.385 O[CH]1CN[CH](C1)c2onc(n2)c3ccc(cc3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2nc(on2)C3CC(CN3)O)C(F)(F)F
Canonical SMILES CACTVS 3.385 O[C@H]1CN[C@H](C1)c2onc(n2)c3ccc(cc3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2nc(on2)[C@H]3C[C@H](CN3)O)C(F)(F)F

IUPAC InChI

InChI=1S/C13H12F3N3O2/c14-13(15,16)8-3-1-7(2-4-8)11-18-12(21-19-11)10-5-9(20)6-17-10/h1-4,9-10,17,20H,5-6H2/t9-,10-/m1/s1

IUPAC InChI key

BFYYUFJLDXZELT-NXEZZACHSA-N
D6A

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

2017-10-20

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned