S2K
Summary
| Name: | (2~{S},6~{S})-2-azanyl-6-[[(4~{R})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]heptanedioic acid |
| Formula: | C12 H21 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 319.311 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},6~{S})-2-azanyl-6-[[(4~{R})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]heptanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H21N3O7/c13-6(10(17)18)2-1-3-8(12(21)22)15-9(16)5-4-7(14)11(19)20/h6-8H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7+,8-/m0/s1 |
| InChIKey | InChI | 1.03 | QIFGMZZTJRULMA-RNJXMRFFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCC[CH](NC(=O)CC[CH](N)C(O)=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(CC(C(=O)O)N)CC(C(=O)O)NC(=O)CCC(C(=O)O)N |
