OC0
Summary
| Name: | [(1~{R})-1-[2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanoylamino]-2-(4-carboxy-1,2,3-triazol-1-yl)ethyl]-$l^{3}-oxidanyl-bis(oxidanyl)boron |
| Formula: | C9 H13 B N7 O6 S2 |
| Formal charge: | -1 |
| Formula weight: | 390.184 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(1R)-1-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-(4-carboxy-1H-1,2,3-triazol-1-yl)ethyl](trihydroxido)borate(1-) |
| OpenEye OEToolkits | 2.0.7 | [(1~{R})-1-[2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanoylamino]-2-(4-carboxy-1,2,3-triazol-1-yl)ethyl]-tris(oxidanyl)boranuide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CSc1nnc(N)s1)NC(Cn1cc(nn1)C(=O)O)[B-](O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H13BN7O6S2/c11-8-14-15-9(25-8)24-3-6(18)12-5(10(21,22)23)2-17-1-4(7(19)20)13-16-17/h1,5,21-23H,2-3H2,(H2,11,14)(H,12,18)(H,19,20)/q-1/t5-/m0/s1 |
| InChIKey | InChI | 1.03 | QYCRGDXARHKIHF-YFKPBYRVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1sc(SCC(=O)N[C@@H](Cn2cc(nn2)C(O)=O)[B-](O)(O)O)nn1 |
| SMILES | CACTVS | 3.385 | Nc1sc(SCC(=O)N[CH](Cn2cc(nn2)C(O)=O)[B-](O)(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)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B-](C(Cn1cc(nn1)C(=O)O)NC(=O)CSc2nnc(s2)N)(O)(O)O |
