5QJ
Summary
| Name: | (2~{S})-1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyridin-2-yl]amino]propan-2-ol |
| Formula: | C25 H27 N5 O |
| Formal charge: | 0 |
| Formula weight: | 413.515 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | (2~{S})-1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyridin-2-yl]amino]propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H27N5O/c1-29-17-28-23-7-6-19(12-24(23)29)20-8-10-26-25(13-20)27-14-22(31)16-30-11-9-18-4-2-3-5-21(18)15-30/h2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27)/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | PNOIRPBZBNYURC-QFIPXVFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cnc2ccc(cc12)c3ccnc(NC[C@H](O)CN4CCc5ccccc5C4)c3 |
| SMILES | CACTVS | 3.385 | Cn1cnc2ccc(cc12)c3ccnc(NC[CH](O)CN4CCc5ccccc5C4)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cn1cnc2c1cc(cc2)c3ccnc(c3)NC[C@@H](CN4CCc5ccccc5C4)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cn1cnc2c1cc(cc2)c3ccnc(c3)NCC(CN4CCc5ccccc5C4)O |
