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M9W : Summary
Code
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M9W
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One-letter code
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X
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Molecule name
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Enmetazobactam derived trans-enamine adduct.
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Systematic names
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Formula
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C11 H19 N4 O5 S
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Formal charge
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1
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Molecular weight
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319.357 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[n+]1ccn(C[C](C)([CH](NC=CC=O)C(O)=O)[SH](O)O)n1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(Cn1cc[n+](n1)C)(C(C(=O)O)NC=CC=O)S(O)O |
Canonical SMILES
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CACTVS |
3.385 |
C[n+]1ccn(C[C@@](C)([C@@H](N\C=C\C=O)C(O)=O)[SH](O)O)n1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@](Cn1cc[n+](n1)C)([C@H](C(=O)O)N/C=C/C=O)S(O)O |
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IUPAC InChI | InChI=1S/C11H18N4O5S/c1-11(21(19)20,8-15-6-5-14(2)13-15)9(10(17)18)12-4-3-7-16/h3-7,9,21H,8H2,1-2H3,(H3-,12,16,17,18,19,20)/p+1/t9-,11-/m0/s1 |
IUPAC InChI key | ZRCLGZSXPUSAJR-ONGXEEELSA-O |
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wwPDB Information |
Atom count
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40 (21 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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2019-10-10
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Last modified at
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2020-11-13
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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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