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- ChemComp-0MU: (2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-oxidanyl-6-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0MU
NameName: (2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene-ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Synonyms: CEPHALOSPORIN C, bound form

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Chemical information

Composition
Formula: C16H23N3O8S / Number of atoms: 51 / Formula weight: 417.434 / Formal charge: 0
Others

1pwd

Type: D-peptide linking / PDB classification: ATOMP / Three letter code: 0MU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1PWD
History
Create componentMar 5, 2012
Modify linking typeMar 5, 2012
Initial releaseJul 12, 2017
Modify synonymsMar 13, 2021
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

CACTVS 3.370CC(=O)OC[CH]1CS[CH](N=C1C(O)=O)[CH](NC(=O)CCC[CH](N)C(O)=O)C=O
OpenEye OEToolkits 1.7.6CC(=O)OCC1CSC(N=C1C(=O)O)C(C=O)NC(=O)CCCC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.370CC(=O)OC[C@H]1CS[C@@H](N=C1C(O)=O)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C=O
OpenEye OEToolkits 1.7.6CC(=O)OCC1CS[C@@H](N=C1C(=O)O)[C@@H](C=O)NC(=O)CCC[C@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C16H23N3O8S/c1-8(21)27-6-9-7-28-14(19-13(9)16(25)26)11(5-20)18-12(22)4-2-3-10(17)15(23)24/h5,9-11,14H,2-4,6-7,17H2,1H3,(H,18,22)(H,23,24)(H,25,26)/t9-,10+,11+,14+/m0/s1

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InChIKey

InChI 1.03KPDUYBJZYVMEKK-ICUOPCATSA-N

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PDB entries

Showing all 1 items

PDB-1pwd:
Covalent acyl enzyme complex of the Streptomyces R61 DD-peptidase with cephalosporin C

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