VHC
Summary
| Name: | 4-amino-20,22-dimethyl-13-oxa-7-thia-3,5,17-triazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-18-one |
| Formula: | C22 H22 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 406.501 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-amino-20,22-dimethyl-13-oxa-7-thia-3,5,17-triazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-18-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2NCCCOc4cccc(Sc3nc(nc(c1c(cc(c2c1)C)C)c3)N)c4 |
| InChI | InChI | 1.03 | InChI=1S/C22H22N4O2S/c1-13-9-14(2)18-11-17(13)19-12-20(26-22(23)25-19)29-16-6-3-5-15(10-16)28-8-4-7-24-21(18)27/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,24,27)(H2,23,25,26) |
| InChIKey | InChI | 1.03 | HDKDXSZAJVZYLD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(C)c2cc1C(=O)NCCCOc3cccc(Sc4cc2nc(N)n4)c3 |
| SMILES | CACTVS | 3.370 | Cc1cc(C)c2cc1C(=O)NCCCOc3cccc(Sc4cc2nc(N)n4)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1cc(c2cc1-c3cc(nc(n3)N)Sc4cccc(c4)OCCCNC2=O)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1cc(c2cc1-c3cc(nc(n3)N)Sc4cccc(c4)OCCCNC2=O)C |
