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- ChemComp-CSC: 4-(3-ACETOXYMETHYL-2-CARBOXY-8-OXO-5-THIA-1-AZA-BICYCLO[4.2.0]OCT... -

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Basic information

EntryDatabase: PDB chemical components / ID: CSC
NameName: 4-(3-acetoxymethyl-2-carboxy-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-en-7-ylcarbamoyl)-1-carboxy-butyl-ammonium
Synonyms: CEPHALOSPORIN C

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Chemical information

Composition
Formula: C16H22N3O8S / Number of atoms: 50 / Formula weight: 416.426 / Formal charge: 1
Others

1pwd

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: CSC / Model coordinates PDB-ID: 1PWD
History
Create componentJul 18, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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=C2N1C(=C(CSC1C2NC(=O)CCCC(C(=O)O)[NH3+])COC(=O)C)C(=O)O
CACTVS 3.341CC(=O)OCC1=C(N2[CH](SC1)[CH](NC(=O)CCC[CH]([NH3+])C(O)=O)C2=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)[NH3+])SC1)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H]([NH3+])C(O)=O)C2=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)[NH3+])SC1)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p+1/t9-,11-,14-/m1/s1

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InChIKey

InChI 1.03HOKIDJSKDBPKTQ-GLXFQSAKSA-O

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SYSTEMATIC NAME

ACDLabs 10.04(1R)-5-({(6R,7R)-3-[(acetyloxy)methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl}amino)-1-carboxy-5-oxopentan-1-aminium
OpenEye OEToolkits 1.5.0[(2R)-6-[[(6R,7R)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-hydroxy-1,6-dioxo-hexan-2-yl]azanium

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PDB entries

Showing all 3 items

PDB-2vav:
Crystal structure of deacetylcephalosporin C acetyltransferase (DAC-Soak)

PDB-2vax:
Crystal structure of deacetylcephalosporin C acetyltransferase (Cephalosporin C-soak)

PDB-4koy:
Crystal structure of a GNAT superfamily acetyltransferase PA4794 in complex with Cephalosporin C

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