JWV
Summary
| Name: | N-[(1S)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide |
| Formula: | C19 H20 N2 O7 S |
| Formal charge: | 0 |
| Formula weight: | 420.436 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1S)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(1~{S})-1-[3-methoxy-1,1-bis(oxidanylidene)thietan-3-yl]-2-(oxidanylamino)-2-oxidanylidene-ethyl]-4-(6-oxidanylhexa-1,3-diynyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CO)C#CC#Cc1ccc(cc1)C(=O)NC(C2(CS(C2)(=O)=O)OC)C(=O)NO |
| InChI | InChI | 1.03 | InChI=1S/C19H20N2O7S/c1-28-19(12-29(26,27)13-19)16(18(24)21-25)20-17(23)15-9-7-14(8-10-15)6-4-2-3-5-11-22/h7-10,16,22,25H,5,11-13H2,1H3,(H,20,23)(H,21,24)/t16-/m1/s1 |
| InChIKey | InChI | 1.03 | QVQHZORAUGAARX-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC1(C[S](=O)(=O)C1)[C@H](NC(=O)c2ccc(cc2)C#CC#CCCO)C(=O)NO |
| SMILES | CACTVS | 3.385 | COC1(C[S](=O)(=O)C1)[CH](NC(=O)c2ccc(cc2)C#CC#CCCO)C(=O)NO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COC1(CS(=O)(=O)C1)[C@@H](C(=O)NO)NC(=O)c2ccc(cc2)C#CC#CCCO |
| SMILES | OpenEye OEToolkits | 2.0.6 | COC1(CS(=O)(=O)C1)C(C(=O)NO)NC(=O)c2ccc(cc2)C#CC#CCCO |
