3VU
Summary
| Name: | {(3R)-6-[(3-amino-1,2,4-thiadiazol-5-yl)oxy]-1-hydroxy-4,5-dimethyl-1,3-dihydro-2,1-benzoxaborol-3-yl}acetic acid |
| Formula: | C13 H14 B N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 335.143 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(3R)-6-[(3-amino-1,2,4-thiadiazol-5-yl)oxy]-1-hydroxy-4,5-dimethyl-1,3-dihydro-2,1-benzoxaborol-3-yl}acetic acid |
| OpenEye OEToolkits | 1.9.2 | 2-[(3R)-6-[(3-azanyl-1,2,4-thiadiazol-5-yl)oxy]-4,5-dimethyl-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC3OB(O)c2cc(Oc1nc(ns1)N)c(c(c23)C)C |
| InChI | InChI | 1.03 | InChI=1S/C13H14BN3O5S/c1-5-6(2)11-7(14(20)22-9(11)4-10(18)19)3-8(5)21-13-16-12(15)17-23-13/h3,9,20H,4H2,1-2H3,(H2,15,17)(H,18,19)/t9-/m1/s1 |
| InChIKey | InChI | 1.03 | CXFHZAGALDYYDH-SECBINFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(C)c2[C@@H](CC(O)=O)OB(O)c2cc1Oc3snc(N)n3 |
| SMILES | CACTVS | 3.385 | Cc1c(C)c2[CH](CC(O)=O)OB(O)c2cc1Oc3snc(N)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | B1(c2cc(c(c(c2[C@H](O1)CC(=O)O)C)C)Oc3nc(ns3)N)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | B1(c2cc(c(c(c2C(O1)CC(=O)O)C)C)Oc3nc(ns3)N)O |
