EV6
Summary
| Name: | (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]pentanamide |
| Formula: | C22 H29 Cl N4 O |
| Formal charge: | 0 |
| Formula weight: | 400.945 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]pentanamide |
| OpenEye OEToolkits | 1.7.2 | (3S)-N-(2-adamantyl)-3-(2-azanyl-5-chloranyl-benzimidazol-1-yl)pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC3C1CC2CC(C1)CC3C2)CC(n4c5ccc(Cl)cc5nc4N)CC |
| InChI | InChI | 1.03 | InChI=1S/C22H29ClN4O/c1-2-17(27-19-4-3-16(23)10-18(19)25-22(27)24)11-20(28)26-21-14-6-12-5-13(8-14)9-15(21)7-12/h3-4,10,12-15,17,21H,2,5-9,11H2,1H3,(H2,24,25)(H,26,28)/t12-,13+,14-,15+,17-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | KMAKOMVKNWTGPE-LIXZBVSLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H](CC(=O)NC1C2CC3CC(C2)CC1C3)n4c(N)nc5cc(Cl)ccc45 |
| SMILES | CACTVS | 3.370 | CC[CH](CC(=O)NC1C2CC3CC(C2)CC1C3)n4c(N)nc5cc(Cl)ccc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC[C@@H](CC(=O)NC1C2CC3CC(C2)CC1C3)n4c5ccc(cc5nc4N)Cl |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCC(CC(=O)NC1C2CC3CC(C2)CC1C3)n4c5ccc(cc5nc4N)Cl |
