BIX
Summary
| Name: | (2S)-2-{[(S)-[(3S)-3-amino-3-carboxypropyl](hydroxy)phosphoryl]methyl}pentanedioic acid |
| Formula: | C10 H18 N O8 P |
| Formal charge: | 0 |
| Formula weight: | 311.226 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-{[(S)-[(3S)-3-amino-3-carboxypropyl](hydroxy)phosphoryl]methyl}pentanedioic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[[(3S)-3-amino-4-hydroxy-4-oxo-butyl]-hydroxy-phosphoryl]methyl]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CCC(C(=O)O)CP(=O)(O)CCC(C(=O)O)N |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CC[P@@](O)(=O)C[C@@H](CCC(O)=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](CC[P](O)(=O)C[CH](CCC(O)=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(CC(=O)O)[C@H](C[P@](=O)(CC[C@@H](C(=O)O)N)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(CC(=O)O)C(CP(=O)(CCC(C(=O)O)N)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H18NO8P/c11-7(10(16)17)3-4-20(18,19)5-6(9(14)15)1-2-8(12)13/h6-7H,1-5,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7+/m1/s1 |
| InChIKey | InChI | 1.03 | YLHAQDFYEKJARV-RQJHMYQMSA-N |
