Chemical Components in the PDB

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RDJ : Summary

Code

RDJ

One-letter code

X

Molecule name

N-ethyl-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-ethyl-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
OpenEye OEToolkits 2.0.6 ~{N}-ethyl-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamide

Formula

C9 H15 N3 O2 S

Formal charge

0

Molecular weight

229.299 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(SCC(=O)NCC)nnc(o1)C(C)C
SMILES CACTVS 3.385 CCNC(=O)CSc1oc(nn1)C(C)C
SMILES OpenEye OEToolkits 2.0.6 CCNC(=O)CSc1nnc(o1)C(C)C
Canonical SMILES CACTVS 3.385 CCNC(=O)CSc1oc(nn1)C(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CCNC(=O)CSc1nnc(o1)C(C)C

IUPAC InChI

InChI=1S/C9H15N3O2S/c1-4-10-7(13)5-15-9-12-11-8(14-9)6(2)3/h6H,4-5H2,1-3H3,(H,10,13)

IUPAC InChI key

DWIDCIXKOJCTSJ-UHFFFAOYSA-N
RDJ

wwPDB Information

Atom count

30 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-10

Last modified at

2020-05-29

Status

Released

Obsoleted

Not Assigned