2W2
Summary
| Name: | N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid |
| Synonyms: | Nopaline |
| Formula: | C11 H20 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 304.3 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-[[(2S)-5-carbamimidamido-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(C(=O)O)CCC(=O)O)CCCNC(=[N@H])N |
| InChI | InChI | 1.03 | InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/t6-,7+/m0/s1 |
| InChIKey | InChI | 1.03 | LMKYZBGVKHTLTN-NKWVEPMBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)NCCC[C@H](N[C@H](CCC(O)=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | NC(=N)NCCC[CH](N[CH](CCC(O)=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(/N)\NCCC[C@@H](C(=O)O)N[C@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CNC(=N)N |
