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- ChemComp-35P: (2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenoxyacetyl)amino]ethyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 35P
NameName: (2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenoxyacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid
Synonyms: OPEN FORM - PENICILLIN V

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Chemical information

Composition
Formula: C16H20N2O5S / Number of atoms: 44 / Formula weight: 352.405 / Formal charge: 0
Others

4qjg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 35P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QJG
History
Create componentJun 19, 2014
Initial releaseJul 8, 2014
Modify synonymsAug 4, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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(=O)NC(C2NC(C(S2)(C)C)C(O)=O)C=O
CACTVS 3.385CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)COc2ccccc2)C=O
OpenEye OEToolkits 1.7.6CC1(C(NC(S1)C(C=O)NC(=O)COc2ccccc2)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)COc2ccccc2)C=O
OpenEye OEToolkits 1.7.6CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)COc2ccccc2)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C16H20N2O5S/c1-16(2)13(15(21)22)18-14(24-16)11(8-19)17-12(20)9-23-10-6-4-3-5-7-10/h3-8,11,13-14,18H,9H2,1-2H3,(H,17,20)(H,21,22)/t11-,13+,14-/m1/s1

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InChIKey

InChI 1.03OQVOJWZOUWGSDX-KWCYVHTRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenoxyacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits 1.7.6(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxidanylidene-1-(2-phenoxyethanoylamino)ethyl]-1,3-thiazolidine-4-carboxylic acid

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PDB entries

Showing all 3 items

PDB-2ex9:
Crystal structure of penicillin binding protein 4 (dacB) from Escherichia coli, complexed with penicillin-V

PDB-4qjg:
Structure of a putative peptidoglycan glycosyltransferase from Atopobium parvulum in complex with penicillin V

PDB-5cxw:
Structure of the PonA1 protein from Mycobacterium Tuberculosis in complex with penicillin V

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