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- ChemComp-MX0: (1R,6R,7R)-7-[(2R)-2-carboxypropanamido]-7-methoxy-3-methyl-8-oxo... -

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Basic information

EntryDatabase: PDB chemical components / ID: MX0
NameName: (1R,6R,7R)-7-[(2R)-2-carboxypropanamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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Chemical information

Composition
Formula: C13H16N2O8 / Number of atoms: 39 / Formula weight: 328.275 / Formal charge: 0
Others

7uhh

Type: non-polymer / PDB classification: HETAIN / Three letter code: MX0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UHH
History
Create componentMar 28, 2022
Initial releaseApr 13, 2022
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 12.01O=C1N2C(=C(C)COC2C1(OC)NC(=O)C(C)C(=O)O)C(=O)O
CACTVS 3.385CO[C]1(NC(=O)[CH](C)C(O)=O)[CH]2OCC(=C(N2C1=O)C(O)=O)C
OpenEye OEToolkits 2.0.7CC1=C(N2C(C(C2=O)(NC(=O)C(C)C(=O)O)OC)OC1)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CO[C@]1(NC(=O)[C@@H](C)C(O)=O)[C@H]2OCC(=C(N2C1=O)C(O)=O)C
OpenEye OEToolkits 2.0.7CC1=C(N2[C@@H]([C@@](C2=O)(NC(=O)[C@@H](C)C(=O)O)OC)OC1)C(=O)O

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InChI

InChI 1.03InChI=1S/C13H16N2O8/c1-5-4-23-12-13(22-3,14-8(16)6(2)9(17)18)11(21)15(12)7(5)10(19)20/h6,12H,4H2,1-3H3,(H,14,16)(H,17,18)(H,19,20)/t6-,12-,13+/m1/s1

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InChIKey

InChI 1.03YBMCFSXASNJPNA-SMOQUIODSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,6R,7R)-7-[(2R)-2-carboxypropanamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
OpenEye OEToolkits 2.0.7(6~{R},7~{R})-7-methoxy-3-methyl-7-[[(2~{R})-2-methyl-3-oxidanyl-3-oxidanylidene-propanoyl]amino]-8-oxidanylidene-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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PDB entries

Showing all 5 items

PDB-7uhh:
Time-Resolved Structure of Metallo Beta-Lactamase L1 in a Complex with Non-Hydrolyzed Moxalactam (20 ms snapshot)

PDB-7uhi:
Time-Resolved Structure of Metallo Beta-Lactamase L1 in a Complex with Non-Hydrolyzed Moxalactam (40 ms Snapshot)

PDB-7uhj:
Time-Resolved Structure of Metallo Beta-Lactamase L1 in a Complex with Non-Hydrolyzed Moxalactam (60 ms Snapshot)

PDB-7uhk:
Time-Resolved Structure of Metallo Beta-Lactamase L1 in a Complex with Non-Hydrolyzed Moxalactam (80 ms Snapshot)

PDB-7uhl:
Time-Resolved Structure of Metallo Beta-Lactamase L1 in a Complex with Non-Hydrolyzed Moxalactam (100 ms Snapshot)

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