Chemical Components in the PDB

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WOD : Summary

Code

WOD

One-letter code

X

Molecule name

3-cyclopropyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole

Systematic names

ProgramVersionName
ACDLabs 12.01 3-cyclopropyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
OpenEye OEToolkits 2.0.7 3-cyclopropyl-5-[(3~{R})-pyrrolidin-3-yl]-1,2,4-oxadiazole

Formula

C9 H13 N3 O

Formal charge

0

Molecular weight

179.219 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C(CNC1)c3onc(C2CC2)n3
SMILES CACTVS 3.385 C1C[CH](CN1)c2onc(n2)C3CC3
SMILES OpenEye OEToolkits 2.0.7 C1CC1c2nc(on2)C3CCNC3
Canonical SMILES CACTVS 3.385 C1C[C@H](CN1)c2onc(n2)C3CC3
Canonical SMILES OpenEye OEToolkits 2.0.7 C1CNC[C@@H]1c2nc(no2)C3CC3

IUPAC InChI

InChI=1S/C9H13N3O/c1-2-6(1)8-11-9(13-12-8)7-3-4-10-5-7/h6-7,10H,1-5H2/t7-/m1/s1

IUPAC InChI key

UHWKRAJPWOGTQP-SSDOTTSWSA-N
WOD

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-30

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned