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- ChemComp-1PN: prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan-2-yl]-2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1PN
NameName: prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate
Synonyms: '"(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPANE, Bound form"'

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Chemical information

Composition
Formula: C13H17NO5S / Number of atoms: 37 / Formula weight: 299.343 / Formal charge: 0
Others

1b12

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1PN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1B12
History
Create componentDec 2, 1999
Modify descriptorJun 4, 2011
Modify formulaSep 15, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / DrugBank / 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 12.01O=C(OC\C=C)C1=CSC(N1)C(C=O)C(OC(=O)C)C
CACTVS 3.370C[CH](OC(C)=O)[CH](C=O)[CH]1NC(=CS1)C(=O)OCC=C
OpenEye OEToolkits 1.7.2CC(C(C=O)C1NC(=CS1)C(=O)OCC=C)OC(=O)C

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SMILES CANONICAL

CACTVS 3.370C[C@@H](OC(C)=O)[C@@H](C=O)[C@H]1NC(=CS1)C(=O)OCC=C
OpenEye OEToolkits 1.7.2C[C@H]([C@@H](C=O)[C@H]1NC(=CS1)C(=O)OCC=C)OC(=O)C

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InChI

InChI 1.03InChI=1S/C13H17NO5S/c1-4-5-18-13(17)11-7-20-12(14-11)10(6-15)8(2)19-9(3)16/h4,6-8,10,12,14H,1,5H2,2-3H3/t8-,10-,12+/m1/s1

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InChIKey

InChI 1.03KYVQFVHQVGHNFK-UISBYWKRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate
OpenEye OEToolkits 1.7.2prop-2-enyl (2S)-2-[(2S,3R)-3-acetyloxy-1-oxidanylidene-butan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate

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PDB entries

Showing all 1 items

PDB-1b12:
CRYSTAL STRUCTURE OF TYPE 1 SIGNAL PEPTIDASE FROM ESCHERICHIA COLI IN COMPLEX WITH A BETA-LACTAM INHIBITOR

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