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- ChemComp-CXN: CLOXACILLIN -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CXN
NameName: cloxacillin
Synonyms: [3-(O-CHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL]PENICILLIN
Commentantibiotic*YM

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Chemical information

Composition
Formula: C19H18ClN3O5S / Number of atoms: 47 / Formula weight: 435.881 / Formal charge: 0
Others

1fcm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CXN / Model coordinates PDB-ID: 1FCM
History
Create componentAug 10, 2000
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / 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=C(O)C3N4C(=O)C(NC(=O)c2c(onc2c1ccccc1Cl)C)C4SC3(C)C
CACTVS 3.341Cc1onc(c2ccccc2Cl)c1C(=O)N[CH]3[CH]4SC(C)(C)[CH](N4C3=O)C(O)=O
OpenEye OEToolkits 1.5.0Cc1c(c(no1)c2ccccc2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.341Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O
OpenEye OEToolkits 1.5.0Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1

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InChIKey

InChI 1.03LQOLIRLGBULYKD-JKIFEVAISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,5R,6R)-6-({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
OpenEye OEToolkits 1.5.0(2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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PDB entries

Showing all 2 items

PDB-9bit:
Cryo-EM structure of the mammalian peptide transporter PepT2 bound to cloxacillin, pose 1

PDB-9biu:
Cryo-EM structure of the mammalian peptide transporter PepT2 bound to cloxacillin, pose 2

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