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- ChemComp-MOX: (2R)-2-[(1R)-1-{[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: MOX
NameName: (2R)-2-[(1R)-1-{[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid
Synonyms: MOXALACTAM DERIVATIVE (open form)

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Chemical information

Composition
Formula: C18H18N2O9 / Number of atoms: 47 / Formula weight: 406.344 / Formal charge: 0
Others

1fco

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MOX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1FCO
History
Create componentAug 11, 2000
Modify descriptorJun 4, 2011
Other modificationAug 17, 2011
Modify synonymsMar 1, 2021
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=C(O)C(c1ccc(O)cc1)C(=O)NC(OC)(C=O)C2N=C(\C(=C)CO2)C(=O)O
CACTVS 3.370CO[C](NC(=O)[CH](C(O)=O)c1ccc(O)cc1)(C=O)[CH]2OCC(=C)C(=N2)C(O)=O
OpenEye OEToolkits 1.7.2COC(C=O)(C1N=C(C(=C)CO1)C(=O)O)NC(=O)C(c2ccc(cc2)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CO[C@@](NC(=O)[C@@H](C(O)=O)c1ccc(O)cc1)(C=O)[C@H]2OCC(=C)C(=N2)C(O)=O
OpenEye OEToolkits 1.7.2CO[C@@](C=O)([C@@H]1N=C(C(=C)CO1)C(=O)O)NC(=O)[C@H](c2ccc(cc2)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H18N2O9/c1-9-7-29-17(19-13(9)16(26)27)18(8-21,28-2)20-14(23)12(15(24)25)10-3-5-11(22)6-4-10/h3-6,8,12,17,22H,1,7H2,2H3,(H,20,23)(H,24,25)(H,26,27)/t12-,17+,18-/m0/s1

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InChIKey

InChI 1.03GOYCBKVVHGALFQ-RZAIGCCYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-[(1R)-1-{[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid
OpenEye OEToolkits 1.7.2(2R)-2-[(1R)-1-[[(2S)-2-(4-hydroxyphenyl)-3-oxidanyl-3-oxidanylidene-propanoyl]amino]-1-methoxy-2-oxidanylidene-ethyl]-5-methylidene-2H-1,3-oxazine-4-carboxylic acid

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PDB entries

Showing all 2 items

PDB-1fco:
CRYSTAL STRUCTURE OF THE E. COLI AMPC BETA-LACTAMASE COVALENTLY ACYLATED WITH THE INHIBITORY BETA-LACTAM, MOXALACTAM

PDB-1i5q:
CRYSTAL STRUCTURE OF THE E. COLI AMPC BETA-LACTAMASE MUTANT N152A COVALENTLY ACYLATED WITH THE INHIBITORY BETA-LACTAM, MOXALACTAM

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