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CED : Summary

Code

CED

One-letter code

X

Molecule name

5-METHYL-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL]-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-5-methyl-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
OpenEye OEToolkits 1.7.2 (2R)-5-methyl-2-[(1R)-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Formula

C14 H16 N2 O4 S2

Formal charge

0

Molecular weight

340.418 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CC(NC(=O)Cc1sccc1)C2SCC(=C(C(=O)O)N2)C
SMILES CACTVS 3.370 CC1=C(N[CH](SC1)[CH](NC(=O)Cc2sccc2)C=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.2 CC1=C(NC(SC1)C(C=O)NC(=O)Cc2cccs2)C(=O)O
Canonical SMILES CACTVS 3.370 CC1=C(N[C@H](SC1)[C@H](NC(=O)Cc2sccc2)C=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)Cc2cccs2)C(=O)O

IUPAC InChI

InChI=1S/C14H16N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13,16H,5,7H2,1H3,(H,15,18)(H,19,20)/t10-,13-/m1/s1

IUPAC InChI key

SFVACKBZMIZHCK-ZWNOBZJWSA-N
CED

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-12-20

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned