52Q
Summary
| Name: | (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid |
| Formula: | C10 H12 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 284.292 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid |
| OpenEye OEToolkits | 1.9.2 | (1R,2S,4R,5R,6R)-2-azanyl-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C12C(C1C(CC2Sc3nncn3)(C(O)=O)N)C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C10H12N4O4S/c11-10(8(17)18)1-3(19-9-12-2-13-14-9)4-5(6(4)10)7(15)16/h2-6H,1,11H2,(H,15,16)(H,17,18)(H,12,13,14)/t3-,4+,5+,6+,10+/m1/s1 |
| InChIKey | InChI | 1.03 | YSOWRGMLMZQSBX-AVUIYAGVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@]1(C[C@@H](Sc2n[nH]cn2)[C@H]3[C@@H]([C@@H]13)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | N[C]1(C[CH](Sc2n[nH]cn2)[CH]3[CH]([CH]13)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1[nH]nc(n1)S[C@@H]2C[C@]([C@H]3[C@@H]2[C@@H]3C(=O)O)(C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1[nH]nc(n1)SC2CC(C3C2C3C(=O)O)(C(=O)O)N |
