Chemical Components in the PDB

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SVD : Summary

Code

SVD

One-letter code

X

Molecule name

(5~{R})-5-~{tert}-butyl-2-methyl-1-oxidanyl-pyrazolidin-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (5~{R})-5-~{tert}-butyl-2-methyl-1-oxidanyl-pyrazolidin-3-one

Formula

C8 H16 N2 O2

Formal charge

0

Molecular weight

172.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1N(O)[CH](CC1=O)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)C1CC(=O)N(N1O)C
Canonical SMILES CACTVS 3.385 CN1N(O)[C@H](CC1=O)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)[C@H]1CC(=O)N(N1O)C

IUPAC InChI

InChI=1S/C8H16N2O2/c1-8(2,3)6-5-7(11)9(4)10(6)12/h6,12H,5H2,1-4H3/t6-/m1/s1

IUPAC InChI key

WSOJYUWEGFKKBH-ZCFIWIBFSA-N
SVD

wwPDB Information

Atom count

28 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-11

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned