AIX

(2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Created:	2009-07-02
Last modified:	2024-09-27

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1 entries where AIX is found as a standalone ligand14 entries where AIX is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	4
Bond Count	46
Aromatic Bond Count	6

2D diagram of AIX

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Chemical Component Summary
Name	(2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Synonyms	AMPICILLIN (open form)
Systematic Name (OpenEye OEToolkits)	(2R,4S)-2-[(1R)-1-[[(2R)-2-amino-2-phenyl-ethanoyl]amino]-2-oxo-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula	C₁₆ H₂₁ N₃ O₄ S
Molecular Weight	351.421
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)N
SMILES	CACTVS	3.341	CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccccc2)C=O
SMILES	OpenEye OEToolkits	1.5.0	CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccccc2)N)C(=O)O)C
Canonical SMILES	CACTVS	3.341	CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccccc2)C=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccccc2)N)C(=O)O)C
InChI	InChI	1.03	InChI=1S/C16H21N3O4S/c1-16(2)12(15(22)23)19-14(24-16)10(8-20)18-13(21)11(17)9-6-4-3-5-7-9/h3-8,10-12,14,19H,17H2,1-2H3,(H,18,21)(H,22,23)/t10-,11-,12+,14-/m1/s1
InChIKey	InChI	1.03	WHAIWIUXAXKSOT-NRWUCQMLSA-N

Related Resource References

Resource Name	Reference
PubChem	11840918

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