XC3
Summary
| Name: | [(~{E})-3-[(3~{S},4~{R})-4-azanyl-1-[(2~{S})-2-azanylpropanoyl]-4-carboxy-pyrrolidin-3-yl]prop-1-enyl]-tris(oxidanyl)boranium |
| Formula: | C11 H21 B N3 O6 |
| Formal charge: | 1 |
| Formula weight: | 302.112 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [(~{E})-3-[(3~{S},4~{R})-4-azanyl-1-[(2~{S})-2-azanylpropanoyl]-4-carboxy-pyrrolidin-3-yl]prop-1-enyl]-tris(oxidanyl)boranium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C11H21BN3O6/c1-7(13)9(16)15-5-8(3-2-4-12(19,20)21)11(14,6-15)10(17)18/h2,4,7-8,19-21H,3,5-6,13-14H2,1H3,(H,17,18)/q+1/b4-2+/t7-,8-,11-/m0/s1 |
| InChIKey | InChI | 1.03 | JFMLTOXMMAUHPB-JXWNCEHVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N)C(=O)N1C[C@H](C/C=C/[B+](O)(O)O)[C@@](N)(C1)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](N)C(=O)N1C[CH](CC=C[B+](O)(O)O)[C](N)(C1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [B+](/C=C/C[C@H]1CN(C[C@]1(C(=O)O)N)C(=O)[C@H](C)N)(O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | [B+](C=CCC1CN(CC1(C(=O)O)N)C(=O)C(C)N)(O)(O)O |
