3QP
Summary
| Name: | (E)-N-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-aspartic acid |
| Formula: | C13 H16 N O9 P |
| Formal charge: | 0 |
| Formula weight: | 361.241 Da |
| Component type: | PEPTIDE-LIKE |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (E)-N-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-aspartic acid |
| OpenEye OEToolkits | 1.7.0 | (2S)-2-[(E)-[2-hydroxy-3-methyl-6-(phosphonooxymethyl)phenyl]methylideneamino]butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(/N=C/c1c(ccc(c1O)C)COP(=O)(O)O)CC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1ccc(CO[P](O)(O)=O)c(C=N[C@@H](CC(O)=O)C(O)=O)c1O |
| SMILES | CACTVS | 3.370 | Cc1ccc(CO[P](O)(O)=O)c(C=N[CH](CC(O)=O)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1ccc(c(c1O)/C=N/[C@@H](CC(=O)O)C(=O)O)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1ccc(c(c1O)C=NC(CC(=O)O)C(=O)O)COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H16NO9P/c1-7-2-3-8(6-23-24(20,21)22)9(12(7)17)5-14-10(13(18)19)4-11(15)16/h2-3,5,10,17H,4,6H2,1H3,(H,15,16)(H,18,19)(H2,20,21,22)/b14-5+/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | CMDDKMGWJXISQE-ZFGNZVLRSA-N |
