A1BLT
Summary
| Name: | (3S)-3-[(2-amino-5-{[2-methoxy-5-({[(3S)-oxolan-3-yl]amino}methyl)phenyl]methyl}-5H-pyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol |
| Formula: | C29 H38 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 518.65 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-3-[(2-amino-5-{[2-methoxy-5-({[(3S)-oxolan-3-yl]amino}methyl)phenyl]methyl}-5H-pyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-3-[[2-azanyl-5-[[2-methoxy-5-[[[(3~{S})-oxolan-3-yl]amino]methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CCCC(CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CNC4CCOC4)ccc3OC)c21 |
| InChI | InChI | 1.06 | InChI=1S/C29H38N6O3/c1-3-6-21(11-13-36)32-28-27-26(33-29(30)34-28)23-7-4-5-8-24(23)35(27)17-20-15-19(9-10-25(20)37-2)16-31-22-12-14-38-18-22/h4-5,7-10,15,21-22,31,36H,3,6,11-14,16-18H2,1-2H3,(H3,30,32,33,34)/t21-,22-/m0/s1 |
| InChIKey | InChI | 1.06 | IIFCCEWBZBDLAS-VXKWHMMOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc4cc(CN[C@H]5CCOC5)ccc4OC)c12 |
| SMILES | CACTVS | 3.385 | CCC[CH](CCO)Nc1nc(N)nc2c3ccccc3n(Cc4cc(CN[CH]5CCOC5)ccc4OC)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCC[C@@H](CCO)Nc1c2c(c3ccccc3n2Cc4cc(ccc4OC)CN[C@H]5CCOC5)nc(n1)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCC(CCO)Nc1c2c(c3ccccc3n2Cc4cc(ccc4OC)CNC5CCOC5)nc(n1)N |
