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- ChemComp-C04: (6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)... -

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Basic information

EntryDatabase: PDB chemical components / ID: C04
NameName: (6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Synonyms: Cefixime
Commentmedication, antibiotic*YM

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Chemical information

Composition
Formula: C16H15N5O7S2 / Number of atoms: 45 / Formula weight: 453.45 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: C04 / Ideal coordinates details: Corina
History
Create componentMay 13, 2013
Initial releaseJun 5, 2013
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / 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)CO\N=C(\c1nc(sc1)N)C(=O)NC3C(=O)N2C(=C(\C=C)CSC23)C(=O)O
CACTVS 3.370Nc1scc(n1)C(=NOCC(O)=O)C(=O)N[CH]2[CH]3SCC(=C(N3C2=O)C(O)=O)C=C
OpenEye OEToolkits 1.7.6C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)c3csc(n3)N)SC1)C(=O)O

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SMILES CANONICAL

CACTVS 3.370Nc1scc(n1)C(=N/OCC(O)=O)/C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)C=C
OpenEye OEToolkits 1.7.6C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OCC(=O)O)/c3csc(n3)N)SC1)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1

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InChIKey

InChI 1.03OKBVVJOGVLARMR-QSWIMTSFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
OpenEye OEToolkits 1.7.6(6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-hydroxy-2-oxoethyloxyimino)ethanoyl]amino]-3-ethenyl-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-4kou:
Crystal structure of a GNAT superfamily acetyltransferase PA4794 in complex with Cefixime

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