Chemical Components in the PDB

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XH5 : Summary

Code

XH5

One-letter code

X

Molecule name

(5S)-5-methyl-1,3-diazinane-2,4-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S)-5-methyl-1,3-diazinane-2,4-dione
OpenEye OEToolkits 2.0.7 (5~{S})-5-methyl-1,3-diazinane-2,4-dione

Formula

C5 H8 N2 O2

Formal charge

0

Molecular weight

128.129 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(=O)C(C)CN1
SMILES CACTVS 3.385 C[CH]1CNC(=O)NC1=O
SMILES OpenEye OEToolkits 2.0.7 CC1CNC(=O)NC1=O
Canonical SMILES CACTVS 3.385 C[C@H]1CNC(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1CNC(=O)NC1=O

IUPAC InChI

InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)/t3-/m0/s1

IUPAC InChI key

NBAKTGXDIBVZOO-VKHMYHEASA-N
XH5

wwPDB Information

Atom count

17 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-11-16

Last modified at

2023-01-27

Status

Released

Obsoleted

Not Assigned