1WL
Summary
| Name: | Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-histidinamide |
| Formula: | C23 H19 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 413.429 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-histidinamide |
| OpenEye OEToolkits | 1.7.6 | 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)Cc3cncn3 |
| InChI | InChI | 1.03 | InChI=1S/C23H19N5O3/c24-19-11-7-17(8-12-19)4-2-1-3-16-5-9-18(10-6-16)22(29)27-21(23(30)28-31)13-20-14-25-15-26-20/h5-12,14-15,21,31H,13,24H2,(H,25,26)(H,27,29)(H,28,30)/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | AEXNUUIGAXOZGM-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[C@@H](Cc3[nH]cnc3)C(=O)NO |
| SMILES | CACTVS | 3.385 | Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[CH](Cc3[nH]cnc3)C(=O)NO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)NO |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)NC(Cc3cnc[nH]3)C(=O)NO |
