8Q8
Summary
| Name: | (2~{S})-3-azanyl-2-[[(1~{R})-5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]-2,3-dihydro-1~{H}-inden-1-yl]amino]-3-methyl-~{N}-oxidanyl-butanamide |
| Formula: | C27 H31 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 473.567 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-3-azanyl-2-[[(1~{R})-5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]-2,3-dihydro-1~{H}-inden-1-yl]amino]-3-methyl-~{N}-oxidanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H31N5O3/c1-27(2,28)25(26(34)31-35)30-23-12-10-21-15-19(9-11-22(21)23)6-3-18-4-7-20(8-5-18)16-32-14-13-29-24(32)17-33/h4-5,7-9,11,13-15,23,25,30,33,35H,10,12,16-17,28H2,1-2H3,(H,31,34)/t23-,25-/m1/s1 |
| InChIKey | InChI | 1.03 | HMFUASPGNDZNJF-ILBGXUMGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(N)[C@H](N[C@@H]1CCc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)C(=O)NO |
| SMILES | CACTVS | 3.385 | CC(C)(N)[CH](N[CH]1CCc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)C(=O)NO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)([C@@H](C(=O)NO)N[C@@H]1CCc2c1ccc(c2)C#Cc3ccc(cc3)Cn4ccnc4CO)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C(C(=O)NO)NC1CCc2c1ccc(c2)C#Cc3ccc(cc3)Cn4ccnc4CO)N |
