X2R
Summary
| Name: | (2~{S})-2-azanyl-6-[[(2~{R})-1-[[(1~{R})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid |
| Formula: | C13 H25 N3 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 399.484 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-6-[[(2~{R})-1-[[(1~{R})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H25N3O7S2/c1-7(2)12(25(21,22)23)16-11(18)9(6-24)15-10(17)5-3-4-8(14)13(19)20/h7-9,12,24H,3-6,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22,23)/t8-,9-,12+/m0/s1 |
| InChIKey | InChI | 1.06 | SLYPAEUXHCDCFQ-HOTUBEGUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N)S(=O)(=O)O |
