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MOX : Summary
Code
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MOX
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One-letter code
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X
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Molecule name
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(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
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Synonyms
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MOXALACTAM DERIVATIVE (open form)
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Systematic names
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Formula
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C18 H18 N2 O9
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Formal charge
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0
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Molecular weight
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406.344 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)C(c1ccc(O)cc1)C(=O)NC(OC)(C=O)C2N=C(\C(=C)CO2)C(=O)O |
SMILES
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CACTVS |
3.370 |
CO[C](NC(=O)[CH](C(O)=O)c1ccc(O)cc1)(C=O)[CH]2OCC(=C)C(=N2)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.2 |
COC(C=O)(C1N=C(C(=C)CO1)C(=O)O)NC(=O)C(c2ccc(cc2)O)C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
CO[C@@](NC(=O)[C@@H](C(O)=O)c1ccc(O)cc1)(C=O)[C@H]2OCC(=C)C(=N2)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
CO[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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IUPAC InChI | InChI=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 |
IUPAC InChI key | GOYCBKVVHGALFQ-RZAIGCCYSA-N |
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wwPDB Information |
Atom count
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47 (29 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2000-08-11
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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