Chemical Components in the PDB

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CEO : Summary

Code

CEO

One-letter code

X

Molecule name

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

Synonyms

HYDROLYZED CEPHALOTHIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-5-methylidene-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
OpenEye OEToolkits 1.5.0 (2R)-5-methylidene-2-[(1R)-2-oxo-1-(2-thiophen-2-ylethanoylamino)ethyl]-2H-1,3-thiazine-4-carboxylic acid

Formula

C14 H14 N2 O4 S2

Formal charge

0

Molecular weight

338.402 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CC(NC(=O)Cc1sccc1)C2N=C(\C(=C)CS2)C(=O)O
SMILES CACTVS 3.341 OC(=O)C1=N[CH](SCC1=C)[CH](NC(=O)Cc2sccc2)C=O
SMILES OpenEye OEToolkits 1.5.0 C=C1CSC(N=C1C(=O)O)C(C=O)NC(=O)Cc2cccs2
Canonical SMILES CACTVS 3.341 OC(=O)C1=N[C@H](SCC1=C)[C@H](NC(=O)Cc2sccc2)C=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C=O)NC(=O)Cc2cccs2

IUPAC InChI

InChI=1S/C14H14N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13H,1,5,7H2,(H,15,18)(H,19,20)/t10-,13-/m1/s1

IUPAC InChI key

FYGLCWWPHIWVKN-ZWNOBZJWSA-N
CEO

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-02-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned