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MXF : Summary
Code
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MXF
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One-letter code
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X
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Molecule name
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(2S,3R)-4-(2-aminoethylcarbamoyloxy)-2-[(2-methanoylindolizin-3-yl)amino]-3-methyl-3-sulfino-butanoic acid
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Synonyms
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penam sulfone SA3-53, open form
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Systematic names
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Formula
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C17 H22 N4 O7 S
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Formal charge
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0
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Molecular weight
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426.444 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(Nc2c(cc1ccccn12)C=O)C(S(=O)O)(C)COC(=O)NCCN |
SMILES
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CACTVS |
3.370 |
C[C](COC(=O)NCCN)([CH](Nc1n2ccccc2cc1C=O)C(O)=O)[S](O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(COC(=O)NCCN)(C(C(=O)O)Nc1c(cc2n1cccc2)C=O)S(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
C[C@](COC(=O)NCCN)([C@@H](Nc1n2ccccc2cc1C=O)C(O)=O)[S](O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C[C@](COC(=O)NCCN)([C@H](C(=O)O)Nc1c(cc2n1cccc2)C=O)[S@](=O)O |
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IUPAC InChI | InChI=1S/C17H22N4O7S/c1-17(29(26)27,10-28-16(25)19-6-5-18)13(15(23)24)20-14-11(9-22)8-12-4-2-3-7-21(12)14/h2-4,7-9,13,20H,5-6,10,18H2,1H3,(H,19,25)(H,23,24)(H,26,27)/t13-,17-/m0/s1 |
IUPAC InChI key | UGXGYKKZKHIUJW-GUYCJALGSA-N |
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wwPDB Information |
Atom count
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51 (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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2009-01-28
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Last modified at
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2021-03-13
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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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