BJ2
Summary
| Name: | (2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid |
| Formula: | C18 H28 N4 O8 |
| Formal charge: | 0 |
| Formula weight: | 428.437 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H28N4O8/c1-9(15(25)22-7-3-5-12(22)17(27)28)20-14(18(29)30)11-4-2-6-21(11)16(26)10(19)8-13(23)24/h9-12,14,20H,2-8,19H2,1H3,(H,23,24)(H,27,28)(H,29,30)/t9-,10-,11-,12-,14-/m0/s1 |
| InChIKey | InChI | 1.03 | AEFOOLCGQAWEBH-JNLQPACOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)[C@@H](N)CC(O)=O)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](N[CH]([CH]1CCCN1C(=O)[CH](N)CC(O)=O)C(O)=O)C(=O)N2CCC[CH]2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H]([C@@H]2CCCN2C(=O)[C@H](CC(=O)O)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(=O)N1CCCC1C(=O)O)NC(C2CCCN2C(=O)C(CC(=O)O)N)C(=O)O |
