YDB
Summary
| Name: | 1-[(2R)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1H-1,2,3-triazole-4-carboxylic acid |
| Formula: | C9 H12 B N7 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 373.176 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(2R)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1H-1,2,3-triazole-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 1-[(2~{R})-2-[2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanoylamino]-2-(dihydroxyboranyl)ethyl]-1,2,3-triazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CSc1nnc(N)s1)NC(Cn1cc(nn1)C(=O)O)B(O)O |
| InChI | InChI | 1.06 | InChI=1S/C9H12BN7O5S2/c11-8-14-15-9(24-8)23-3-6(18)12-5(10(21)22)2-17-1-4(7(19)20)13-16-17/h1,5,21-22H,2-3H2,(H2,11,14)(H,12,18)(H,19,20)/t5-/m0/s1 |
| InChIKey | InChI | 1.06 | JADCONPWNUDUNV-YFKPBYRVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1sc(SCC(=O)N[C@@H](Cn2cc(nn2)C(O)=O)B(O)O)nn1 |
| SMILES | CACTVS | 3.385 | Nc1sc(SCC(=O)N[CH](Cn2cc(nn2)C(O)=O)B(O)O)nn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B([C@H](Cn1cc(nn1)C(=O)O)NC(=O)CSc2nnc(s2)N)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | B(C(Cn1cc(nn1)C(=O)O)NC(=O)CSc2nnc(s2)N)(O)O |
