3VM
Summary
| Name: | trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide |
| Formula: | C28 H32 N6 O |
| Formal charge: | 0 |
| Formula weight: | 468.593 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide |
| OpenEye OEToolkits | 1.9.2 | 4-(aminomethyl)-N-[(1S)-1-[4-(3-azanyl-2H-indazol-6-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(c3nccc(c1ccc2c(N)nnc2c1)c3)Cc4ccccc4)C5CCC(CN)CC5 |
| InChI | InChI | 1.03 | InChI=1S/C28H32N6O/c29-17-19-6-8-20(9-7-19)28(35)32-26(14-18-4-2-1-3-5-18)25-16-22(12-13-31-25)21-10-11-23-24(15-21)33-34-27(23)30/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,32,35)(H3,30,33,34)/t19-,20-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | ABPMTNUZKFZRKL-DYLHXGEVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3cc(ccn3)c4ccc5c(N)[nH]nc5c4 |
| SMILES | CACTVS | 3.385 | NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)c3cc(ccn3)c4ccc5c(N)[nH]nc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C[C@@H](c2cc(ccn2)c3ccc4c(c3)n[nH]c4N)NC(=O)C5CCC(CC5)CN |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CC(c2cc(ccn2)c3ccc4c(c3)n[nH]c4N)NC(=O)C5CCC(CC5)CN |
