ACS

1-[(1S)-CARBOXY-2-(METHYLSULFINYL)ETHYL]-(3R)-[(5S)-5-AMINO-5-CARBOXYPENTANAMIDO]-(4R)-SULFANYLAZETIDIN-2-ONE

Created:	1999-07-08
Last modified:	2012-01-05

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	5
Bond Count	46
Aromatic Bond Count	0

2D diagram of ACS

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Chemical Component Summary
Name	1-[(1S)-CARBOXY-2-(METHYLSULFINYL)ETHYL]-(3R)-[(5S)-5-AMINO-5-CARBOXYPENTANAMIDO]-(4R)-SULFANYLAZETIDIN-2-ONE
Systematic Name (OpenEye OEToolkits)	(2S)-2-amino-6-[[(3R,4R)-1-[(2S)-1-hydroxy-3-[(S)-methylsulfinyl]-1-oxo-propan-2-yl]-2-oxo-4-sulfanyl-azetidin-3-yl]amino]-6-oxo-hexanoic acid
Formula	C₁₃ H₂₁ N₃ O₇ S₂
Molecular Weight	395.452
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(CC(C(=O)O)N1C(=O)C(NC(=O)CCCC(C(=O)O)N)C1S)C
SMILES	CACTVS	3.385	C[S](=O)C[CH](N1[CH](S)[CH](NC(=O)CCC[CH](N)C(O)=O)C1=O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.5	CS(=O)CC(C(=O)O)N1C(C(C1=O)NC(=O)CCCC(C(=O)O)N)S
Canonical SMILES	CACTVS	3.385	C[S@](=O)C[C@@H](N1[C@H](S)[C@H](NC(=O)CCC[C@H](N)C(O)=O)C1=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.5	C[S@](=O)C[C@H](C(=O)O)N1[C@@H]([C@@H](C1=O)NC(=O)CCC[C@@H](C(=O)O)N)S
InChI	InChI	1.03	InChI=1S/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/t6-,7+,9+,11+,25-/m0/s1
InChIKey	InChI	1.03	UFLVUEXXBDLOEJ-QUNHDKFLSA-N

Drug Info: DrugBank

DrugBank ID	DB03004
Name	(2S)-2-amino-6-[[(3R,4R)-1-[(1S)-1-carboxy-2-[(S)-methylsulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]amino]-6-oxohexanoic acid
Groups	experimental
Synonyms	(2S)-2-amino-6-[[(3R,4R)-1-[(1S)-1-carboxy-2-[(S)-methylsulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]amino]-6-oxohexanoic acid

Related Resource References

Resource Name	Reference
PubChem	9600398

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