Chemical Components in the PDB

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O8G : Summary

Code

O8G

One-letter code

X

Molecule name

1-(azidoacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine

Synonyms

2-azido-1-[4-(3-thiophen-2-yl-[1,2,4]oxadiazol-5-yl)-piperidin-1-yl]-ethanone

Systematic names

ProgramVersionName
ACDLabs 12.01 2-azido-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
OpenEye OEToolkits 1.7.0 2-azido-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone

Formula

C13 H14 N6 O2 S

Formal charge

0

Molecular weight

318.354 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [N-]=[N+]=N\CC(=O)N3CCC(c1onc(n1)c2sccc2)CC3
SMILES CACTVS 3.370 [N-]=[N+]=NCC(=O)N1CCC(CC1)c2onc(n2)c3sccc3
SMILES OpenEye OEToolkits 1.7.0 c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)CN=[N+]=[N-]
Canonical SMILES CACTVS 3.370 [N-]=[N+]=NCC(=O)N1CCC(CC1)c2onc(n2)c3sccc3
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)CN=[N+]=[N-]

IUPAC InChI

InChI=1S/C13H14N6O2S/c14-18-15-8-11(20)19-5-3-9(4-6-19)13-16-12(17-21-13)10-2-1-7-22-10/h1-2,7,9H,3-6,8H2

IUPAC InChI key

RJFYHVFZGWNOBV-UHFFFAOYSA-N
O8G

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-05

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned