A1ASH
(1R,2S,5S)-N-[(1R)-1-(5-fluoropyridin-3-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
| Created: | 2024-05-16 |
| Last modified: | 2025-05-21 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 64 |
| Chiral Atom Count | 5 |
| Bond Count | 66 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | (1R,2S,5S)-N-[(1R)-1-(5-fluoropyridin-3-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| Systematic Name (OpenEye OEToolkits) | (1~{R},2~{S},5~{S})-~{N}-[(1~{S})-2-azanylidene-1-(5-fluoranylpyridin-3-yl)ethyl]-3-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| Formula | C23 H29 F4 N5 O3 |
| Molecular Weight | 499.502 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1(C)C2C(C(=O)NC(C=N)c3cc(F)cnc3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C |
| SMILES | CACTVS | 3.385 | CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C=N)c3cncc(F)c3)C2(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(C=N)c3cc(cnc3)F)C |
| Canonical SMILES | CACTVS | 3.385 | CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=N)c3cncc(F)c3)C2(C)C |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | [H]/N=C/[C@H](c1cc(cnc1)F)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C23H29F4N5O3/c1-21(2,3)17(31-20(35)23(25,26)27)19(34)32-10-13-15(22(13,4)5)16(32)18(33)30-14(7-28)11-6-12(24)9-29-8-11/h6-9,13-17,28H,10H2,1-5H3,(H,30,33)(H,31,35)/b28-7+/t13-,14-,15-,16-,17+/m0/s1 |
| InChIKey | InChI | 1.06 | MTZVAELPSBTCAH-CWJTTXGOSA-N |
