VHA
Summary
| Name: | 22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-4-amine |
| Formula: | C21 H21 N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 379.475 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1c2c4c(ccc(OCCCCOc3cccc(Sc(nc1N)c2)c3)c4)C |
| InChI | InChI | 1.03 | InChI=1S/C21H21N3O2S/c1-14-7-8-16-12-18(14)19-13-20(24-21(22)23-19)27-17-6-4-5-15(11-17)25-9-2-3-10-26-16/h4-8,11-13H,2-3,9-10H2,1H3,(H2,22,23,24) |
| InChIKey | InChI | 1.03 | ZRQBUFWZLIUDMG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1ccc2OCCCCOc3cccc(Sc4cc(nc(N)n4)c1c2)c3 |
| SMILES | CACTVS | 3.370 | Cc1ccc2OCCCCOc3cccc(Sc4cc(nc(N)n4)c1c2)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1ccc2cc1-c3cc(nc(n3)N)Sc4cccc(c4)OCCCCO2 |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1ccc2cc1-c3cc(nc(n3)N)Sc4cccc(c4)OCCCCO2 |
