6DB
Summary
| Name: | octopine |
| Formula: | C9 H18 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 246.264 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[(1R)-1-carboxyethyl]-L-arginine |
| OpenEye OEToolkits | 2.0.4 | (2~{S})-5-carbamimidamido-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(C(O)=O)CCCN\C(=N)N)C |
| InChI | InChI | 1.03 | InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1 |
| InChIKey | InChI | 1.03 | IMXSCCDUAFEIOE-RITPCOANSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](N[CH](CCCNC(N)=N)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | [H]/N=C(/N)\NCCC[C@@H](C(=O)O)N[C@H](C)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(C(=O)O)NC(CCCNC(=N)N)C(=O)O |
