B7B
Summary
| Name: | 4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide |
| Formula: | C23 H28 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 420.507 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H28N6O2/c1-28-19-13-25-23(26-15-11-9-14(10-12-15)20(24)30)27-21(19)29(16-5-2-3-6-16)18-8-4-7-17(18)22(28)31/h9-13,16-18H,2-8H2,1H3,(H2,24,30)(H,25,26,27)/t17-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | VJDBYVPTQWPRPA-ZWKOTPCHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)[C@H]2CCC[C@H]2N(C3CCCC3)c4nc(Nc5ccc(cc5)C(N)=O)ncc14 |
| SMILES | CACTVS | 3.385 | CN1C(=O)[CH]2CCC[CH]2N(C3CCCC3)c4nc(Nc5ccc(cc5)C(N)=O)ncc14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1c2cnc(nc2N([C@@H]3CCC[C@@H]3C1=O)C4CCCC4)Nc5ccc(cc5)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1c2cnc(nc2N(C3CCCC3C1=O)C4CCCC4)Nc5ccc(cc5)C(=O)N |
