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- ChemComp-4KR: 7-aminocephalosporanic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 4KR
NameName: 7-aminocephalosporanic acid
Synonyms: (6R,7R)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Commentantibiotic*YM

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Chemical information

Composition
Formula: C10H12N2O5S / Number of atoms: 30 / Formula weight: 272.278 / Formal charge: 0
Others

4kor

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4KR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KOR
History
Create componentMay 29, 2013
Initial releaseJun 5, 2013
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / CompTox / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 12.01O=C(O)C=1N2C(=O)C(N)C2SCC=1COC(=O)C
CACTVS 3.370CC(=O)OCC1=C(N2[CH](SC1)[CH](N)C2=O)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)OCC1=C(N2C(C(C2=O)N)SC1)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O

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InChI

InChI 1.03InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1

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InChIKey

InChI 1.03HSHGZXNAXBPPDL-HZGVNTEJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6R,7R)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
OpenEye OEToolkits 1.7.6(6R,7R)-3-(acetyloxymethyl)-7-azanyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4kor:
Crystal structure of a GNAT superfamily acetyltransferase PA4794 in complex with 7-aminocephalosporanic acid

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