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- ChemComp-8XI: Cefaclor -

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Basic information

EntryDatabase: PDB chemical components / ID: 8XI
NameName: Cefaclor
Synonyms: (6R,7R)-7-[[(2R)-2-azanyl-2-phenyl-ethanoyl]amino]-3-chloranyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Commentantibiotic*YM

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Chemical information

Composition
Formula: C15H14ClN3O4S / Number of atoms: 38 / Formula weight: 367.807 / Formal charge: 0
Others

7q4x

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8XI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Q4X
History
Create componentNov 8, 2021
Modify descriptorAug 22, 2022
Initial releaseMay 17, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / CompTox / DrugBank / 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

CACTVS 3.385N[CH](C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)Cl)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(C(=O)NC2C3N(C2=O)C(=C(CS3)Cl)C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)Cl)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H](C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)Cl)C(=O)O)N

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InChI

InChI 1.06InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1

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InChIKey

InChI 1.06QYIYFLOTGYLRGG-GPCCPHFNSA-N

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PDB entries

Showing all 1 items

PDB-7q4x:
Crystal Structure of Equine Serum Albumin in Complex with Cefaclor

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