VMM
Summary
| Name: | ETX0462 (Bound form) |
| Synonyms: | (4R,7S)-7-(N'-hydroxy-N-methylcarbamimidoyl)-1-methyl-4-[(sulfooxy)amino]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carboxylic acid |
| Formula: | C10 H16 N6 O7 S |
| Formal charge: | 0 |
| Formula weight: | 364.335 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R,7S)-7-(N'-hydroxy-N-methylcarbamimidoyl)-1-methyl-4-[(sulfooxy)amino]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (4~{R},7~{S})-1-methyl-7-[(~{Z})-~{N}-methyl-~{N}'-oxidanyl-carbamimidoyl]-4-(sulfooxyamino)-5,7-dihydro-4~{H}-pyrazolo[3,4-c]pyridine-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c12cnn(C)c1C(C(\NC)=N\O)N(C(=O)O)CC2NOS(=O)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C10H16N6O7S/c1-11-9(13-19)8-7-5(3-12-15(7)2)6(4-16(8)10(17)18)14-23-24(20,21)22/h3,6,8,14,19H,4H2,1-2H3,(H,11,13)(H,17,18)(H,20,21,22)/t6-,8-/m0/s1 |
| InChIKey | InChI | 1.03 | TVYRNFNEBLNAMJ-XPUUQOCRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=N/O)\[C@H]1N(C[C@H](NO[S](O)(=O)=O)c2cnn(C)c12)C(O)=O |
| SMILES | CACTVS | 3.385 | CNC(=NO)[CH]1N(C[CH](NO[S](O)(=O)=O)c2cnn(C)c12)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN/C(=N\O)/[C@@H]1c2c(cnn2C)[C@H](CN1C(=O)O)NOS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=NO)C1c2c(cnn2C)C(CN1C(=O)O)NOS(=O)(=O)O |
