VHE
Summary
| Name: | 4-amino-18,20-dimethyl-7-thia-3,5,11,15-tetraazatricyclo[15.3.1.1(2,6)]docosa-1(20),2,4,6(22),17(21),18-hexaene-10,16-dione |
| Formula: | C19 H23 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 385.483 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-amino-18,20-dimethyl-7-thia-3,5,11,15-tetraazatricyclo[15.3.1.1~2,6~]docosa-1(21),2(22),3,5,17,19-hexaene-10,16-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C3NCCCNC(=O)CCSc1nc(nc(c1)c2cc3c(cc2C)C)N |
| InChI | InChI | 1.03 | InChI=1S/C19H23N5O2S/c1-11-8-12(2)14-9-13(11)15-10-17(24-19(20)23-15)27-7-4-16(25)21-5-3-6-22-18(14)26/h8-10H,3-7H2,1-2H3,(H,21,25)(H,22,26)(H2,20,23,24) |
| InChIKey | InChI | 1.03 | OMFBVBRFVYLRQT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(C)c2cc1C(=O)NCCCNC(=O)CCSc3cc2nc(N)n3 |
| SMILES | CACTVS | 3.370 | Cc1cc(C)c2cc1C(=O)NCCCNC(=O)CCSc3cc2nc(N)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1cc(c2cc1-c3cc(nc(n3)N)SCCC(=O)NCCCNC2=O)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1cc(c2cc1-c3cc(nc(n3)N)SCCC(=O)NCCCNC2=O)C |
