PRD_001003
Summary
| Name: | N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide |
| Synonyms: | desthiazolylmethyloxycarbonyl ritonavir |
| Formula: | C32 H45 N5 O3 S |
| Formal charge: | 0 |
| Fomular weight: | 579.796 |
| Component type: | peptide-like |
| Polymer sequences: | 019, VAL, 015 |
| Non-polymer components: | |
| BIRD class: | Antiviral |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide |
| OpenEye OEToolkits | 1.7.2 | (2S)-N-[(2S,4S,5S)-5-azanyl-4-oxidanyl-1,6-diphenyl-hexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(Cc1ccccc1)CC(O)C(N)Cc2ccccc2)C(NC(=O)N(Cc3nc(sc3)C(C)C)C)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C32H45N5O3S/c1-21(2)29(36-32(40)37(5)19-26-20-41-31(35-26)22(3)4)30(39)34-25(16-23-12-8-6-9-13-23)18-28(38)27(33)17-24-14-10-7-11-15-24/h6-15,20-22,25,27-29,38H,16-19,33H2,1-5H3,(H,34,39)(H,36,40)/t25-,27-,28-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | IQKWCORIMSRQGZ-AMEOFWRWSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@@H](N)Cc2ccccc2)Cc3ccccc3 |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[CH](C[CH](O)[CH](N)Cc2ccccc2)Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)N)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)c1nc(cs1)CN(C)C(=O)NC(C(C)C)C(=O)NC(Cc2ccccc2)CC(C(Cc3ccccc3)N)O |
