Chemical Components in the PDB

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CEP : Summary

Code

CEP

One-letter code

X

Molecule name

CEPHALOTHIN GROUP

Systematic names

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

Formula

C16 H18 N2 O6 S2

Formal charge

0

Molecular weight

398.454 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC)CC1=C(NC(SC1)C(NC(=O)Cc2sccc2)C=O)C(=O)O
SMILES CACTVS 3.341 COC(=O)CC1=C(N[CH](SC1)[CH](NC(=O)Cc2sccc2)C=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 COC(=O)CC1=C(NC(SC1)C(C=O)NC(=O)Cc2cccs2)C(=O)O
Canonical SMILES CACTVS 3.341 COC(=O)CC1=C(N[C@H](SC1)[C@H](NC(=O)Cc2sccc2)C=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 COC(=O)CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)Cc2cccs2)C(=O)O

IUPAC InChI

InChI=1S/C16H18N2O6S2/c1-24-13(21)5-9-8-26-15(18-14(9)16(22)23)11(7-19)17-12(20)6-10-3-2-4-25-10/h2-4,7,11,15,18H,5-6,8H2,1H3,(H,17,20)(H,22,23)/t11-,15-/m1/s1

IUPAC InChI key

UUWFGEKEQSCSMB-IAQYHMDHSA-N
CEP

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned