Chemical Components in the PDB

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JOD : Summary

Code

JOD

One-letter code

X

Molecule name

(5S,8R,8aS)-8-hydroxyhexahydro-3H-5,8-ethano[1,3]oxazolo[3,4-a]pyridin-3-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S,8R,8aS)-8-hydroxyhexahydro-3H-5,8-ethano[1,3]oxazolo[3,4-a]pyridin-3-one
OpenEye OEToolkits 2.0.6 (6~{S})-7-oxidanyl-4-oxa-2-azatricyclo[5.2.2.0^{2,6}]undecan-3-one

Formula

C9 H13 N O3

Formal charge

0

Molecular weight

183.204 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2C1C3(O)CCC(N1C(O2)=O)CC3
SMILES CACTVS 3.385 OC12CCC(CC1)N3[CH]2COC3=O
SMILES OpenEye OEToolkits 2.0.6 C1CC2(CCC1N3C2COC3=O)O
Canonical SMILES CACTVS 3.385 OC12CCC(CC1)N3[C@H]2COC3=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1CC2(CCC1N3[C@H]2COC3=O)O

IUPAC InChI

InChI=1S/C9H13NO3/c11-8-10-6-1-3-9(12,4-2-6)7(10)5-13-8/h6-7,12H,1-5H2/t6-,7-,9-/m0/s1

IUPAC InChI key

MSUGLWGWBLRILS-ZKWXMUAHSA-N
JOD

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-12

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned