A1AI4
2-methyl-2-(6-{4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl}-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-8-yl)propanenitrile
| Created: | 2024-03-29 |
| Last modified: | 2025-03-26 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 58 |
| Chiral Atom Count | 1 |
| Bond Count | 61 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
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| Name | 2-methyl-2-(6-{4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl}-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-8-yl)propanenitrile |
| Systematic Name (OpenEye OEToolkits) | 2-methyl-2-[6-[4-[(2~{S})-1,1,1-tris(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]carbonyl-5,11-dihydropyrido[2,3-b][1,5]benzodiazepin-8-yl]propanenitrile |
| Formula | C26 H23 F3 N4 O2 |
| Molecular Weight | 480.482 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)C(C)(O)c1ccc(cc1)C(=O)N1Cc2cccnc2Nc2ccc(cc21)C(C)(C)C#N |
| SMILES | CACTVS | 3.385 | CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)c4ccc(cc4)[C](C)(O)C(F)(F)F)c2c1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C#N)c1ccc2c(c1)N(Cc3cccnc3N2)C(=O)c4ccc(cc4)C(C)(C(F)(F)F)O |
| Canonical SMILES | CACTVS | 3.385 | CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)c4ccc(cc4)[C@](C)(O)C(F)(F)F)c2c1 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C[C@](c1ccc(cc1)C(=O)N2Cc3cccnc3Nc4c2cc(cc4)C(C)(C)C#N)(C(F)(F)F)O |
| InChI | InChI | 1.06 | InChI=1S/C26H23F3N4O2/c1-24(2,15-30)19-10-11-20-21(13-19)33(14-17-5-4-12-31-22(17)32-20)23(34)16-6-8-18(9-7-16)25(3,35)26(27,28)29/h4-13,35H,14H2,1-3H3,(H,31,32)/t25-/m0/s1 |
| InChIKey | InChI | 1.06 | ARTKCJPBKAKQRY-VWLOTQADSA-N |
