PRD_002256
Summary
| Name: | N-tert-butoxy-N~2~-(5-methyl-1,2-oxazole-3-carbonyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide |
| Formula: | C28 H35 N5 O7 |
| Fomular weight: | 553.607 |
| Component type: | peptide-like |
| Polymer sequences: | 02J, 7J4, 7C9, 7CD |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N-tert-butoxy-N~2~-(5-methyl-1,2-oxazole-3-carbonyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-~{N}-[(2~{S})-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-~{N}'-[(2-methylpropan-2-yl)oxy]butanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(onc1C(=O)NC(C(=O)NC(COC)C(=O)NCc2c3c(ccc2)cccc3)CC(NOC(C)(C)C)=O)C |
| InChI | InChI | 1.06 | InChI=1S/C28H35N5O7/c1-17-13-22(32-39-17)27(37)30-21(14-24(34)33-40-28(2,3)4)26(36)31-23(16-38-5)25(35)29-15-19-11-8-10-18-9-6-7-12-20(18)19/h6-13,21,23H,14-16H2,1-5H3,(H,29,35)(H,30,37)(H,31,36)(H,33,34)/t21-,23-/m0/s1 |
| InChIKey | InChI | 1.06 | SDQPNMCIUPBBDV-GMAHTHKFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc2cccc3ccccc23 |
| SMILES | CACTVS | 3.385 | COC[CH](NC(=O)[CH](CC(=O)NOC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc2cccc3ccccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(no1)C(=O)N[C@@H](CC(=O)NOC(C)(C)C)C(=O)N[C@@H](COC)C(=O)NCc2cccc3c2cccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(no1)C(=O)NC(CC(=O)NOC(C)(C)C)C(=O)NC(COC)C(=O)NCc2cccc3c2cccc3 |
