S37
Summary
Name: | (2~{S})-2-[[[(3~{S})-3-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-oxidanyl-phosphoryl]methyl]pentanedioic acid |
Formula: | C12 H20 N O9 P |
Formal charge: | 0 |
Formula weight: | 353.262 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[[(3~{S})-3-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-oxidanyl-phosphoryl]methyl]pentanedioic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C12H20NO9P/c1-7(14)13-9(12(19)20)4-5-23(21,22)6-8(11(17)18)2-3-10(15)16/h8-9H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t8-,9+/m1/s1 |
InChIKey | InChI | 1.03 | PTZXXIYPZPFQTH-BDAKNGLRSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H](CC[P](O)(=O)C[C@@H](CCC(O)=O)C(O)=O)C(O)=O |
SMILES | CACTVS | 3.385 | CC(=O)N[CH](CC[P](O)(=O)C[CH](CCC(O)=O)C(O)=O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H](CCP(=O)(C[C@@H](CCC(=O)O)C(=O)O)O)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC(CCP(=O)(CC(CCC(=O)O)C(=O)O)O)C(=O)O |