PRD_002189
Summary
| Name: | tert-butyl [(4R,7R,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate |
| Formula: | C29 H48 N6 O7 |
| Fomular weight: | 592.727 |
| Component type: | peptide-like |
| Polymer sequences: | BOC, 5AR, GAU, ALC |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl [(4R,7R,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate |
| OpenEye OEToolkits | 1.9.2 | tert-butyl N-[(10S,13S,16S)-13-(cyclohexylmethyl)-10-(hydroxymethyl)-7,12,15-tris(oxidanylidene)-22-oxa-6,11,14,20,21-pentazabicyclo[17.2.1]docosa-1(21),19-dien-16-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC(C)(C)C)NC1C(=O)NC(C(NC(CCC(NCCCCc2nnc(CC1)o2)=O)CO)=O)CC3CCCCC3 |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N[C@H]1CCc2oc(CCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H](CC3CCCCC3)NC1=O)nn2 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N[CH]1CCc2oc(CCCCNC(=O)CC[CH](CO)NC(=O)[CH](CC3CCCCC3)NC1=O)nn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)(C)OC(=O)N[C@H]1CCc2nnc(o2)CCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC1=O)CC3CCCCC3)CO |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)(C)OC(=O)NC1CCc2nnc(o2)CCCCNC(=O)CCC(NC(=O)C(NC1=O)CC3CCCCC3)CO |
