0IZ
Summary
| Name: | 3-[(2~{S},3~{R},4~{R})-4-[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron |
| Formula: | C13 H27 B N3 O6 |
| Formal charge: | -1 |
| Formula weight: | 332.181 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {3-[(2S,3R,4R)-2-carboxy-4-(L-valylamino)pyrrolidin-3-yl]propyl}(trihydroxido)borate(1-) |
| OpenEye OEToolkits | 2.0.7 | 3-[(2~{S},3~{R},4~{R})-4-[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]-2-carboxy-pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1CNC(C1CCC[B-](O)(O)O)C(=O)O)C(N)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C13H27BN3O6/c1-7(2)10(15)12(18)17-9-6-16-11(13(19)20)8(9)4-3-5-14(21,22)23/h7-11,16,21-23H,3-6,15H2,1-2H3,(H,17,18)(H,19,20)/q-1/t8-,9+,10+,11+/m1/s1 |
| InChIKey | InChI | 1.03 | BIHQJUDSCKNIPN-RCWTZXSCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](N)C(=O)N[C@H]1CN[C@@H]([C@@H]1CCC[B-](O)(O)O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](N)C(=O)N[CH]1CN[CH]([CH]1CCC[B-](O)(O)O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B-](CCC[C@@H]1[C@H](CN[C@@H]1C(=O)O)NC(=O)[C@H](C(C)C)N)(O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B-](CCCC1C(CNC1C(=O)O)NC(=O)C(C(C)C)N)(O)(O)O |
