X6I
Summary
| Name: | S-{2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]ethyl}-L-cysteine |
| Formula: | C13 H20 N3 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 393.353 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | S-{2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]ethyl}-L-cysteine |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-azanyl-3-[2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]ethylsulfanyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Oc1c(/C=N/CCSCC(N)C(=O)O)c(cnc1C)COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C13H20N3O7PS/c1-8-12(17)10(9(4-16-8)6-23-24(20,21)22)5-15-2-3-25-7-11(14)13(18)19/h4-5,11,17H,2-3,6-7,14H2,1H3,(H,18,19)(H2,20,21,22)/b15-5+/t11-/m0/s1 |
| InChIKey | InChI | 1.06 | BWEPWNLQXWSAOF-QZSDQICDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=NCCSC[C@H](N)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=NCCSC[CH](N)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCSC[C@@H](C(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCSCC(C(=O)O)N)O |
