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- ChemComp-AP3: 2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-THIAZOLIDINE... -

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Basic information

EntryDatabase: PDB chemical components / ID: AP3
NameName: 2-(1-carboxy-2-hydroxy-2-methyl-propyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid

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Chemical information

Composition
Formula: C11H19NO5S / Number of atoms: 37 / Formula weight: 277.337 / Formal charge: 0
Others

1bul

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AP3 / Model coordinates PDB-ID: 1BUL
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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)C(C(O)(C)C)C1SC(C(C(=O)O)N1)(C)C
CACTVS 3.341CC(C)(O)[CH]([CH]1N[CH](C(O)=O)C(C)(C)S1)C(O)=O
OpenEye OEToolkits 1.5.0CC1(C(NC(S1)C(C(=O)O)C(C)(C)O)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.341CC(C)(O)[C@H]([C@@H]1N[C@@H](C(O)=O)C(C)(C)S1)C(O)=O
OpenEye OEToolkits 1.5.0CC1([C@@H](N[C@H](S1)[C@H](C(=O)O)C(C)(C)O)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C11H19NO5S/c1-10(2,17)5(8(13)14)7-12-6(9(15)16)11(3,4)18-7/h5-7,12,17H,1-4H3,(H,13,14)(H,15,16)/t5-,6+,7-/m1/s1

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InChIKey

InChI 1.03MAATUKZAHQWKEG-DSYKOEDSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,4S)-2-[(1S)-1-carboxy-2-hydroxy-2-methylpropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits 1.5.0(2R,4S)-2-[(2S)-1,3-dihydroxy-3-methyl-1-oxo-butan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1bul:
6ALPHA-(HYDROXYPROPYL)PENICILLANATE ACYLATED ON NMC-A BETA-LACTAMASE FROM ENTEROBACTER CLOACAE

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