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- ChemComp-CEN: 7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: CEN
NameName: 7beta-(4carboxybutanamido) cephalosporanic acid / Synonyms: GLUTARYL 7-AMINO CEPHALOSPORANIC ACID

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Chemical information

Composition
Formula: C15H18N2O8S / Number of atoms: 44 / Formula weight: 386.377 / Formal charge: 0
Others

1jvz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CEN / Model coordinates PDB-ID: 1JVZ
History
Create componentJan 19, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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(=O)O)COC(=O)C)C(=O)O
CACTVS 3.341CC(=O)OCC1=C(N2[CH](SC1)[CH](NC(=O)CCCC(O)=O)C2=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCC(=O)O)SC1)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/t11-,14-/m1/s1

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InChIKey

InChI 1.03IXUSDMGLUJZNFO-BXUZGUMPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(6R,7R)-3-[(acetyloxy)methyl]-7-[(4-carboxybutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
OpenEye OEToolkits 1.5.0(6R,7R)-3-(acetyloxymethyl)-7-[(5-hydroxy-5-oxo-pentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1jvz:
Structure of cephalosporin acylase in complex with glutaryl-7-aminocephalosporanic acid

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