E4W
Summary
| Name: | AZD5991 |
| Formula: | C35 H34 Cl N5 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 672.259 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43) |
| InChIKey | InChI | 1.03 | KBQCEQAXHPIRTF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc2CSCc3cc(CSc4cc(OCCCc5c6ccc(Cl)c(c6n(C)c5C(O)=O)c2c1C)c7ccccc7c4)n(C)n3 |
| SMILES | CACTVS | 3.385 | Cn1nc2CSCc3cc(CSc4cc(OCCCc5c6ccc(Cl)c(c6n(C)c5C(O)=O)c2c1C)c7ccccc7c4)n(C)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c-2c(nn1C)CSCc3cc(n(n3)C)CSc4cc5ccccc5c(c4)OCCCc6c7ccc(c2c7n(c6C(=O)O)C)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c-2c(nn1C)CSCc3cc(n(n3)C)CSc4cc5ccccc5c(c4)OCCCc6c7ccc(c2c7n(c6C(=O)O)C)Cl |
