EZP
Summary
| Name: | N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-D-histidinamide |
| Formula: | C15 H19 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 349.342 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-D-histidinamide |
| OpenEye OEToolkits | 2.0.6 | (2~{R})-2-azanyl-3-(1~{H}-imidazol-4-yl)-~{N}-[(1~{R},2~{R})-1-(4-nitrophenyl)-1,3-bis(oxidanyl)propan-2-yl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(N(=O)=O)ccc1C(O)C(NC(C(Cc2cncn2)N)=O)CO |
| InChI | InChI | 1.03 | InChI=1S/C15H19N5O5/c16-12(5-10-6-17-8-18-10)15(23)19-13(7-21)14(22)9-1-3-11(4-2-9)20(24)25/h1-4,6,8,12-14,21-22H,5,7,16H2,(H,17,18)(H,19,23)/t12-,13-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | MMDMFLDVXHCRMV-MGPQQGTHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)[C@H](O)c2ccc(cc2)[N](=O)=O |
| SMILES | CACTVS | 3.385 | N[CH](Cc1c[nH]cn1)C(=O)N[CH](CO)[CH](O)c2ccc(cc2)[N](=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1[C@H]([C@@H](CO)NC(=O)[C@@H](Cc2c[nH]cn2)N)O)N(=O)=O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C(C(CO)NC(=O)C(Cc2c[nH]cn2)N)O)N(=O)=O |
