6B8
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 |
| Formula: | C11 H17 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 259.322 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3R,4R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-(methylsulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid |
| OpenEye OEToolkits | 2.0.4 | (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 |
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 |
| 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 |
| SMILES_CANONICAL | CACTVS | 3.385 | CS[C@@H]1[C@H](C)[C@@H](N=C1C(O)=O)[C@H](C=O)[C@@H](C)O |
| SMILES | CACTVS | 3.385 | CS[CH]1[CH](C)[CH](N=C1C(O)=O)[CH](C=O)[CH](C)O |
| SMILES_CANONICAL | 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 |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC |
