6B8

(2S,3R,4R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-(methylsulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid

Created:	2016-03-01
Last modified:	2024-09-27

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1 entries where 6B8 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	5
Bond Count	34
Aromatic Bond Count	0

2D diagram of 6B8

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Chemical Component Summary
Name	(2S,3R,4R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-(methylsulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(2~{S},3~{R},4~{R})-3-methyl-4-methylsulfanyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
Formula	C₁₁ H₁₇ N O₄ S
Molecular Weight	259.322
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(C=1C(C(C(C(C(O)C)C=O)N=1)C)SC)=O
SMILES	CACTVS	3.385	CS[CH]1[CH](C)[CH](N=C1C(O)=O)[CH](C=O)[CH](C)O
SMILES	OpenEye OEToolkits	2.0.4	CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC
Canonical SMILES	CACTVS	3.385	CS[C@@H]1[C@H](C)[C@@H](N=C1C(O)=O)[C@H](C=O)[C@@H](C)O
Canonical SMILES	OpenEye OEToolkits	2.0.4	C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)SC
InChI	InChI	1.03	InChI=1S/C11H17NO4S/c1-5-8(7(4-13)6(2)14)12-9(11(15)16)10(5)17-3/h4-8,10,14H,1-3H3,(H,15,16)/t5-,6-,7-,8-,10-/m1/s1
InChIKey	InChI	1.03	ASUOZXIKIDLJND-VRRGKTLJSA-N

Related Resource References

Resource Name	Reference
PubChem	137348445

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