PB1
Summary
| Name: | 3-(2-AMINOETHYL)-4-(AMINOMETHYL)HEPTANEDIOIC ACID |
| Formula: | C10 H20 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 232.277 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,4S)-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid |
| OpenEye OEToolkits | 1.5.0 | (3R,4S)-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CCC(CN)C(CCN)CC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | NCC[C@H](CC(O)=O)[C@@H](CN)CCC(O)=O |
| SMILES | CACTVS | 3.341 | NCC[CH](CC(O)=O)[CH](CN)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(CC(=O)O)[C@H](CN)[C@H](CCN)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(CC(=O)O)C(CN)C(CCN)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H20N2O4/c11-4-3-7(5-10(15)16)8(6-12)1-2-9(13)14/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8-/m1/s1 |
| InChIKey | InChI | 1.03 | QMRGRIXXWLVLTR-HTQZYQBOSA-N |
