EBO
Summary
| Name: | (2~{S})-2-azanyl-4-[(3~{S})-3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonomethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-4-oxidanylidene-butyl]sulfanyl-butanoic acid |
| Formula: | C16 H24 N3 O8 P S |
| Formal charge: | 0 |
| Formula weight: | 449.416 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-4-[(3~{S})-3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonomethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-4-oxidanylidene-butyl]sulfanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H24N3O8PS/c1-9-14(20)11(10(6-18-9)8-28(25,26)27)7-19-13(16(23)24)3-5-29-4-2-12(17)15(21)22/h6-7,12-13,20H,2-5,8,17H2,1H3,(H,21,22)(H,23,24)(H2,25,26,27)/b19-7+/t12-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | QGHPUHOZHNBFHZ-VNBISDOUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(C[P](O)(O)=O)c(C=N[C@@H](CCSCC[C@H](N)C(O)=O)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(C[P](O)(O)=O)c(C=N[CH](CCSCC[CH](N)C(O)=O)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)CP(=O)(O)O)/C=N/[C@@H](CCSCC[C@@H](C(=O)O)N)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)CP(=O)(O)O)C=NC(CCSCCC(C(=O)O)N)C(=O)O)O |
