PRD_000417
Summary
| Name: | benzyl [(1R)-1-({(1S,2S,3S)-1-benzyl-2-hydroxy-4-({(1S)-1-[(2-hydroxy-4-methoxybenzyl)carbamoyl]-2-methylpropyl}amino)-3-[(4-methoxybenzyl)amino]-4-oxobutyl}carbamoyl)-2,2-dimethylpropyl]carbamate |
| Synonyms: | SDZ283-910 |
| Formula: | C46 H59 N5 O9 |
| Formal charge: | 0 |
| Fomular weight: | 825.989 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, TBG, HV8, VAL, HV7 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_900003 |
| Program | Version | Name |
| ACDLabs | 10.04 | benzyl [(1S)-1-({(1S,2R,3R)-1-benzyl-2-hydroxy-4-({(1S)-1-[(2-hydroxy-4-methoxybenzyl)carbamoyl]-2-methylpropyl}amino)-3-[(4-methoxybenzyl)amino]-4-oxobutyl}carbamoyl)-2,2-dimethylpropyl]carbamate |
| OpenEye OEToolkits | 1.5.0 | phenylmethyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(2S)-1-[(2-hydroxy-4-methoxy-phenyl)methylamino]-3-methyl-1-oxo-butan-2-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenyl-pentan-2-yl]amino]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCc1ccccc1)NC(C(=O)NC(Cc2ccccc2)C(O)C(NCc3ccc(OC)cc3)C(=O)NC(C(=O)NCc4ccc(OC)cc4O)C(C)C)C(C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(CN[C@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCc4ccc(OC)cc4O)cc1 |
| SMILES | CACTVS | 3.341 | COc1ccc(CN[CH]([CH](O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)OCc3ccccc3)C(C)(C)C)C(=O)N[CH](C(C)C)C(=O)NCc4ccc(OC)cc4O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H](C(=O)NCc1ccc(cc1O)OC)NC(=O)[C@@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)OCc3ccccc3)O)NCc4ccc(cc4)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(C(=O)NCc1ccc(cc1O)OC)NC(=O)C(C(C(Cc2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)OCc3ccccc3)O)NCc4ccc(cc4)OC |
| InChI | InChI | 1.03 | InChI=1S/C46H59N5O9/c1-29(2)38(42(54)48-27-33-20-23-35(59-7)25-37(33)52)50-43(55)39(47-26-31-18-21-34(58-6)22-19-31)40(53)36(24-30-14-10-8-11-15-30)49-44(56)41(46(3,4)5)51-45(57)60-28-32-16-12-9-13-17-32/h8-23,25,29,36,38-41,47,52-53H,24,26-28H2,1-7H3,(H,48,54)(H,49,56)(H,50,55)(H,51,57)/t36-,38-,39+,40+,41+/m0/s1 |
| InChIKey | InChI | 1.03 | YRESVHUBNCFVEW-FSYSLULESA-N |
