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- ChemComp-PNV: (2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(2-PHENOXYACETAMIDO)-4-THIA-1- AZ... -

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Basic information

EntryDatabase: PDB chemical components / ID: PNV
NameName: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1- azabicyclo(3.2.0)heptane-2-carboxylic acid
Synonyms: PENICILLIN V
Commentantibiotic*YM

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Chemical information

Composition
Formula: C16H18N2O5S / Number of atoms: 42 / Formula weight: 350.39 / Formal charge: 0
Others

2z71

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PNV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Z71
History
Create componentNov 14, 2005
Modify descriptorJun 4, 2011
Modify model coordinates codeNov 2, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / 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 12.01c1c(cccc1)OCC(NC2C(N3C2SC(C)(C)C3C(=O)O)=O)=O
CACTVS 3.385CC1(C)S[CH]2[CH](NC(=O)COc3ccccc3)C(=O)N2[CH]1C(O)=O
OpenEye OEToolkits 2.0.6CC1(C(N2C(S1)C(C2=O)NC(=O)COc3ccccc3)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(O)=O
OpenEye OEToolkits 2.0.6CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COc3ccccc3)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

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InChIKey

InChI 1.03BPLBGHOLXOTWMN-MBNYWOFBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
OpenEye OEToolkits 2.0.6(2~{S},5~{R},6~{R})-3,3-dimethyl-7-oxidanylidene-6-(2-phenoxyethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2z71:
Structure of truncated mutant CYS1GLY of penicillin V acylase from bacillus sphaericus co-crystallized with penicillin V

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