VUR
Summary
| Name: | (S)-2-AMINO-5-(2-MERCAPTOACETIMIDAMIDO)PENTANOIC ACID |
| Formula: | C7 H15 N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 205.278 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~5~-[(1E)-2-sulfanylethanimidoyl]-L-ornithine |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-azanyl-5-(2-sulfanylethanimidoylamino)pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCCNC(=[N@H])CS |
| InChI | InChI | 1.03 | InChI=1S/C7H15N3O2S/c8-5(7(11)12)2-1-3-10-6(9)4-13/h5,13H,1-4,8H2,(H2,9,10)(H,11,12)/t5-/m0/s1 |
| InChIKey | InChI | 1.03 | ROQCTZSRBCTHGN-YFKPBYRVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCCNC(=N)CS)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCCNC(=N)CS)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(\CS)/NCCC[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | C(CC(C(=O)O)N)CNC(=N)CS |
