CZ8
Summary
| Name: | ({[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic acid |
| Formula: | C18 H25 B N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 420.225 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ({[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic acid |
| OpenEye OEToolkits | 1.7.0 | [[(2R)-2-[(4-ethyl-2,3-dioxo-piperazin-1-yl)carbonylamino]-4-(4-hydroxyphenyl)butanoyl]amino]methylboronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCB(O)O)C(NC(=O)N1C(=O)C(=O)N(CC)CC1)CCc2ccc(O)cc2 |
| SMILES_CANONICAL | CACTVS | 3.370 | CCN1CCN(C(=O)N[C@H](CCc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O |
| SMILES | CACTVS | 3.370 | CCN1CCN(C(=O)N[CH](CCc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | B(CNC(=O)[C@@H](CCc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C2=O)CC)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | B(CNC(=O)C(CCc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C2=O)CC)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H25BN4O7/c1-2-22-9-10-23(17(27)16(22)26)18(28)21-14(15(25)20-11-19(29)30)8-5-12-3-6-13(24)7-4-12/h3-4,6-7,14,24,29-30H,2,5,8-11H2,1H3,(H,20,25)(H,21,28)/t14-/m1/s1 |
| InChIKey | InChI | 1.03 | RSVZQUMTCHOFDU-CQSZACIVSA-N |
