A1CJM
Summary
| Name: | N-[3-(3-{[(2S)-1-hydroxy-3-(1H-imidazol-4-yl)propan-2-yl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide |
| Formula: | C20 H19 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 393.396 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[3-(3-{[(2S)-1-hydroxy-3-(1H-imidazol-4-yl)propan-2-yl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[3-[3-[[(2~{S})-1-(1~{H}-imidazol-4-yl)-3-oxidanyl-propan-2-yl]amino]-3-oxidanylidene-prop-1-ynyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cc1cc(no1)C(=O)Nc1cc(C#CC(=O)NC(Cc2c[NH]cn2)CO)ccc1 |
| InChI | InChI | 1.06 | InChI=1S/C20H19N5O4/c1-13-7-18(25-29-13)20(28)24-15-4-2-3-14(8-15)5-6-19(27)23-17(11-26)9-16-10-21-12-22-16/h2-4,7-8,10,12,17,26H,9,11H2,1H3,(H,21,22)(H,23,27)(H,24,28)/t17-/m0/s1 |
| InChIKey | InChI | 1.06 | PMDKHIVXRMHXIT-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@H](CO)Cc3c[nH]cn3 |
| SMILES | CACTVS | 3.385 | Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[CH](CO)Cc3c[nH]cn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@@H](Cc3c[nH]cn3)CO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NC(Cc3c[nH]cn3)CO |
