VCP
Summary
| Name: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine |
| Formula: | C19 H20 N3 O8 P |
| Formal charge: | 0 |
| Formula weight: | 449.351 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-[(3~{S})-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(c1cnc(c(c1[C@H]=NC(CC3c2ccccc2NC3=O)C(O)=O)O)C)OP(O)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C19H20N3O8P/c1-10-17(23)14(11(7-20-10)9-30-31(27,28)29)8-21-16(19(25)26)6-13-12-4-2-3-5-15(12)22-18(13)24/h2-5,7-8,13,16,23H,6,9H2,1H3,(H,22,24)(H,25,26)(H2,27,28,29)/b21-8+/t13-,16?/m0/s1 |
| InChIKey | InChI | 1.03 | ZXXYWPJNDHLAKD-ARQPKOPCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](C[C@@H]2C(=O)Nc3ccccc23)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](C[CH]2C(=O)Nc3ccccc23)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](C[C@H]2c3ccccc3NC2=O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC2c3ccccc3NC2=O)C(=O)O)O |
