3YZ
Summary
| Name: | [(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]{2-[1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-1H-benzimidazol-5-yl}methanone |
| Formula: | C26 H30 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 474.555 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]{2-[1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-1H-benzimidazol-5-yl}methanone |
| OpenEye OEToolkits | 1.9.2 | [(3S,4R)-3-azanyl-4-oxidanyl-piperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-benzimidazol-5-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c5cc4nc(c2cc1cccnc1n2CC3CC3)n(c4c(OC)c5)C)N6CCC(O)C(N)C6 |
| InChI | InChI | 1.03 | InChI=1S/C26H30N6O3/c1-30-23-19(10-17(12-22(23)35-2)26(34)31-9-7-21(33)18(27)14-31)29-25(30)20-11-16-4-3-8-28-24(16)32(20)13-15-5-6-15/h3-4,8,10-12,15,18,21,33H,5-7,9,13-14,27H2,1-2H3/t18-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | SHBUAYSOPVZNDD-GHTZIAJQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(cc2nc(n(C)c12)c3cc4cccnc4n3CC5CC5)C(=O)N6CC[C@@H](O)[C@@H](N)C6 |
| SMILES | CACTVS | 3.385 | COc1cc(cc2nc(n(C)c12)c3cc4cccnc4n3CC5CC5)C(=O)N6CC[CH](O)[CH](N)C6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cn1c2c(cc(cc2OC)C(=O)N3CC[C@H]([C@H](C3)N)O)nc1c4cc5cccnc5n4CC6CC6 |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cn1c2c(cc(cc2OC)C(=O)N3CCC(C(C3)N)O)nc1c4cc5cccnc5n4CC6CC6 |
