Chemical Components in the PDB

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8KI : Summary

Code

8KI

One-letter code

X

Molecule name

(1S,5S,6S)-5-methyl-1-[(1S,2S)-2-methyl-1,2,3-tris(oxidanyl)propyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{S},5~{S},6~{S})-5-methyl-1-[(1~{S},2~{S})-2-methyl-1,2,3-tris(oxidanyl)propyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione

Formula

C12 H20 N2 O6

Formal charge

0

Molecular weight

288.297 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CCO[C]2(NC(=O)[CH]1NC2=O)[CH](O)[C](C)(O)CO
SMILES OpenEye OEToolkits 2.0.7 CC1CCOC2(C(=O)NC1C(=O)N2)C(C(C)(CO)O)O
Canonical SMILES CACTVS 3.385 C[C@H]1CCO[C@@]2(NC(=O)[C@H]1NC2=O)[C@@H](O)[C@@](C)(O)CO
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1CCO[C@]2(C(=O)N[C@@H]1C(=O)N2)[C@H]([C@](C)(CO)O)O

IUPAC InChI

InChI=1S/C12H20N2O6/c1-6-3-4-20-12(9(17)11(2,19)5-15)10(18)13-7(6)8(16)14-12/h6-7,9,15,17,19H,3-5H2,1-2H3,(H,13,18)(H,14,16)/t6-,7-,9-,11-,12-/m0/s1

IUPAC InChI key

BXNDMHSEWSMSNI-USYUNJQESA-N
8KI

wwPDB Information

Atom count

40 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-20

Last modified at

2023-02-10

Status

Released

Obsoleted

Not Assigned