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- ChemComp-MX1: (2R)-2-((R)-CARBOXY{[CARBOXY(4-HYDROXYPHENYL)ACETYL]AMINO}METHOXY... -

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Basic information

EntryDatabase: PDB chemical components / ID: MX1
NameName: (2R)-2-((R)-carboxy{[carboxy(4-hydroxyphenyl)acetyl]amino}methoxymethyl)-5-methylene-5,6-dihydro-2H-1,3-oxazine-4-carbo
Synonyms: MOXALACTAM (HYDROLYZED)

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Chemical information

Composition
Formula: C18H18N2O10 / Number of atoms: 48 / Formula weight: 422.343 / Formal charge: 0
Others

2aio

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MX1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2AIO
History
Create componentSep 6, 2005
Modify descriptorJun 4, 2011
Modify leaving atom flagAug 22, 2011
Modify synonymsJun 5, 2020
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)O)C2N=C(\C(=C)CO2)C(=O)O
CACTVS 3.370CO[C](NC(=O)[CH](C(O)=O)c1ccc(O)cc1)([CH]2OCC(=C)C(=N2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.2COC(C1N=C(C(=C)CO1)C(=O)O)(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@H]2OCC(=C)C(=N2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.2CO[C@]([C@@H]1N=C(C(=C)CO1)C(=O)O)(C(=O)O)NC(=O)[C@@H](c2ccc(cc2)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H18N2O10/c1-8-7-30-16(19-12(8)15(25)26)18(29-2,17(27)28)20-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,16,21H,1,7H2,2H3,(H,20,22)(H,23,24)(H,25,26)(H,27,28)/t11-,16-,18-/m1/s1

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InChIKey

InChI 1.03ZTOQXKUYWZBJLG-XNAIMREJSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 5 items

PDB-1k6r:
STRUCTURE OF THE CLASS D BETA-LACTAMASE OXA-10 IN COMPLEX WITH MOXALACTAM

PDB-2aio:
Metallo beta lactamase L1 from Stenotrophomonas maltophilia complexed with hydrolyzed moxalactam

PDB-6u13:
Crystal Structure of the metallo-beta-lactamase L1 from Stenotrophomonas maltophilia in the complex with the hydrolyzed antibiotic moxalactam

PDB-6u2y:
Crystal Structure of the metallo-beta-lactamase L1 from Stenotrophomonas maltophilia in the complex with the hydrolyzed moxalactam and two Ni ions

PDB-6uac:
Crystal Structure of the metallo-beta-lactamase L1 from Stenotrophomonas maltophilia in the complex with cadmium and hydrolyzed moxolactam

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