MCX/PRD_000843
(1R,2S,5S)-N-[(2S,3R)-4-AMINO-1-CYCLOBUTYL-3-HYDROXY-4-OXOBUTAN-2-YL]-6,6-DIMETHYL-3-{3-METHYL-N-[(1-METHYLCYCLOHEXYL)CARBAMOYL]-L-VALYL}-3-AZABICYCLO[3.1.0]HEXANE-2-CARBOXAMIDE
| Created: | 2010-02-08 |
| Last modified: | 2024-09-27 |
MCX/PRD_000843 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 3LOX.
Find related ligands: |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 91 |
| Chiral Atom Count | 6 |
| Bond Count | 94 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | (1R,2S,5S)-N-[(2S,3R)-4-AMINO-1-CYCLOBUTYL-3-HYDROXY-4-OXOBUTAN-2-YL]-6,6-DIMETHYL-3-{3-METHYL-N-[(1-METHYLCYCLOHEXYL)CARBAMOYL]-L-VALYL}-3-AZABICYCLO[3.1.0]HEXANE-2-CARBOXAMIDE |
| Synonyms | Boceprevir derivative, bound form |
| Systematic Name (OpenEye OEToolkits) | (1S,4S,5R)-N-[(2S,3R)-4-azanyl-1-cyclobutyl-3-oxidanyl-4-oxidanylidene-butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-carboxamide |
| Formula | C30 H51 N5 O5 |
| Molecular Weight | 561.756 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N3C(C(=O)NC(CC1CCC1)C(O)C(=O)N)C2C(C)(C2C3)C)C(NC(=O)NC4(C)CCCCC4)C(C)(C)C |
| SMILES | CACTVS | 3.370 | CC(C)(C)[CH](NC(=O)NC1(C)CCCCC1)C(=O)N2C[CH]3[CH]([CH]2C(=O)N[CH](CC4CCC4)[CH](O)C(N)=O)C3(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC3(CCCCC3)C)C(=O)NC(CC4CCC4)C(C(=O)N)O)C |
| Canonical SMILES | CACTVS | 3.370 | CC(C)(C)[C@H](NC(=O)NC1(C)CCCCC1)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](CC4CCC4)[C@@H](O)C(N)=O)C3(C)C |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC3(CCCCC3)C)C(=O)N[C@@H](CC4CCC4)[C@H](C(=O)N)O)C |
| InChI | InChI | 1.03 | InChI=1S/C30H51N5O5/c1-28(2,3)23(33-27(40)34-30(6)13-8-7-9-14-30)26(39)35-16-18-20(29(18,4)5)21(35)25(38)32-19(22(36)24(31)37)15-17-11-10-12-17/h17-23,36H,7-16H2,1-6H3,(H2,31,37)(H,32,38)(H2,33,34,40)/t18-,19-,20-,21-,22+,23+/m0/s1 |
| InChIKey | InChI | 1.03 | WDNKLUIQDGESNW-CSCWZEDUSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 72200167 |
