M9W

Enmetazobactam derived trans-enamine adduct

Created:	2019-10-10
Last modified:	2024-09-27

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1 entries where M9W is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	1
Atom Count	39
Chiral Atom Count	2
Bond Count	39
Aromatic Bond Count	5

2D diagram of M9W

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Chemical Component Summary
Name	Enmetazobactam derived trans-enamine adduct
Synonyms	(2S,3S)-3-methyl-4-(3-methyl-1,2,3-triazol-3-ium-1-yl)-2-[[(E)-3-oxidanylideneprop-1-enyl]amino]-3-sulfino-butanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{S},3~{S})-3-methyl-4-(3-methyl-1,2,3-triazol-3-ium-1-yl)-2-[[(~{E})-3-oxidanyl-3-oxidanylidene-prop-1-enyl]amino]-3-sulfino-butanoic acid
Formula	C₁₁ H₁₇ N₄ O₆ S
Molecular Weight	333.341
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[n+]1ccn(C[C](C)([CH](NC=CC(O)=O)C(O)=O)[S](O)=O)n1
SMILES	OpenEye OEToolkits	2.0.7	CC(Cn1cc[n+](n1)C)(C(C(=O)O)NC=CC(=O)O)S(=O)O
Canonical SMILES	CACTVS	3.385	C[n+]1ccn(C[C@@](C)([C@@H](N\C=C\C(O)=O)C(O)=O)[S](O)=O)n1
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@](Cn1cc[n+](n1)C)([C@H](C(=O)O)N/C=C/C(=O)O)S(=O)O
InChI	InChI	1.06	InChI=1S/C11H16N4O6S/c1-11(22(20)21,7-15-6-5-14(2)13-15)9(10(18)19)12-4-3-8(16)17/h3-6,9,12H,7H2,1-2H3,(H2-,16,17,18,19,20,21)/p+1/b4-3+/t9-,11-/m0/s1
InChIKey	InChI	1.06	VVXNTAXAJHAELU-UEVFTQGLSA-O

Related Resource References

Resource Name	Reference
PubChem	154815554

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