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- ChemComp-1U5: (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1U5
NameName: (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid

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Chemical information

Composition
Formula: C10H14O4 / Number of atoms: 28 / Formula weight: 198.216 / Formal charge: 0
Others

4kz7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1U5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KZ7
History
Create componentJun 5, 2013
Initial releaseMay 21, 2014
External linksUniChem / ChemSpider / ChemicalBook / Nikkaji / PubChem / PubChem_TPharma / 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(O)C12OC(=O)C(CC1)(C2(C)C)C
CACTVS 3.370CC1(C)[C]2(C)CC[C]1(OC2=O)C(O)=O
OpenEye OEToolkits 1.7.6CC1(C2(CCC1(OC2=O)C(=O)O)C)C

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SMILES CANONICAL

CACTVS 3.370CC1(C)[C@]2(C)CC[C@]1(OC2=O)C(O)=O
OpenEye OEToolkits 1.7.6C[C@]12CC[C@](C1(C)C)(OC2=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C10H14O4/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3,(H,11,12)/t9-,10+/m1/s1

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InChIKey

InChI 1.03KPWKPGFLZGMMFX-ZJUUUORDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
OpenEye OEToolkits 1.7.6(1S,4R)-1,7,7-trimethyl-2-oxidanylidene-3-oxabicyclo[2.2.1]heptane-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4kz7:
Crystal structure of AmpC beta-lactamase in complex with fragment 16 ((1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid)

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