Chemical Components in the PDB

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CBE : Summary

Code

CBE

One-letter code

X

Molecule name

2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMIDE

Synonyms

5,6-DIHYDRO-2-METHYL-1,4-OXATHIIN-3-CARBOXANILID
CARBOXIN
CBX

Systematic names

ProgramVersionName
ACDLabs 10.04 2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
OpenEye OEToolkits 1.5.0 2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

Formula

C12 H13 N O2 S

Formal charge

0

Molecular weight

235.302 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C=1SCCOC=1C)Nc2ccccc2
SMILES CACTVS 3.341 CC1=C(SCCO1)C(=O)Nc2ccccc2
SMILES OpenEye OEToolkits 1.5.0 CC1=C(SCCO1)C(=O)Nc2ccccc2
Canonical SMILES CACTVS 3.341 CC1=C(SCCO1)C(=O)Nc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(SCCO1)C(=O)Nc2ccccc2

IUPAC InChI

InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

IUPAC InChI key

GYSSRZJIHXQEHQ-UHFFFAOYSA-N
CBE

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-07-21

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned