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O3D : Summary

Code

O3D

One-letter code

X

Molecule name

4-[(furan-2-yl)methyl]-1lambda~6~,4-thiazinane-1,1-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(furan-2-yl)methyl]-1lambda~6~,4-thiazinane-1,1-dione
OpenEye OEToolkits 2.0.6 4-(furan-2-ylmethyl)-1,4-thiazinane 1,1-dioxide

Formula

C9 H13 N O3 S

Formal charge

0

Molecular weight

215.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(CCS(CC1)(=O)=O)Cc2ccco2
SMILES CACTVS 3.385 O=[S]1(=O)CCN(CC1)Cc2occc2
SMILES OpenEye OEToolkits 2.0.6 c1cc(oc1)CN2CCS(=O)(=O)CC2
Canonical SMILES CACTVS 3.385 O=[S]1(=O)CCN(CC1)Cc2occc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(oc1)CN2CCS(=O)(=O)CC2

IUPAC InChI

InChI=1S/C9H13NO3S/c11-14(12)6-3-10(4-7-14)8-9-2-1-5-13-9/h1-2,5H,3-4,6-8H2

IUPAC InChI key

AEOGPIJVSQTAII-UHFFFAOYSA-N
O3D

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-06

Last modified at

2019-08-16

Status

Released

Obsoleted

Not Assigned