IRD
Summary
| Name: | (3~{S})-1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-methyl-pent-1-yn-3-ol |
| Formula: | C21 H22 N4 O |
| Formal charge: | 0 |
| Formula weight: | 346.426 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-methyl-pent-1-yn-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H22N4O/c1-3-21(2,26)10-9-13-7-8-16-15(11-13)18-17(24-16)6-4-5-14-12-23-20(22)25-19(14)18/h7-8,11-12,24,26H,3-6H2,1-2H3,(H2,22,23,25)/t21-/m0/s1 |
| InChIKey | InChI | 1.06 | ALQLTPNCVCECNJ-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@](C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1 |
| SMILES | CACTVS | 3.385 | CC[C](C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@](C)(C#Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)(C#Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N)O |
