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- ChemComp-CEP: CEPHALOTHIN GROUP -

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Basic information

EntryDatabase: PDB chemical components / ID: CEP
NameName: cephalothin group

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Chemical information

Composition
Formula: C16H18N2O6S2 / Number of atoms: 44 / Formula weight: 398.454 / Formal charge: 0
Others

1ceg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CEP / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1CEG
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341COC(=O)CC1=C(N[C@H](SC1)[C@H](NC(=O)Cc2sccc2)C=O)C(O)=O
OpenEye OEToolkits 1.5.0COC(=O)CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)Cc2cccs2)C(=O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03UUWFGEKEQSCSMB-IAQYHMDHSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 4 items

PDB-1ceg:
CEPHALOTHIN COMPLEXED WITH DD-PEPTIDASE

PDB-1iyp:
Toho-1 beta-Lactamase In Complex With Cephalothin

PDB-4ivk:
Crystal structure of a fammily VIII carboxylesterase in a complex with cephalothin.

PDB-4r0q:
Structure of a putative peptidoglycan glycosyltransferase from Atopobium parvulum in complex with cephalothin

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