A1BLO
Summary
| Name: | (3S,4R)-4-[({3-[(2-amino-4-{[(3S)-1-hydroxyhexan-3-yl]amino}-5H-pyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl}methyl)amino]oxolan-3-ol |
| Formula: | C29 H38 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 534.65 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S,4R)-4-[({3-[(2-amino-4-{[(3S)-1-hydroxyhexan-3-yl]amino}-5H-pyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl}methyl)amino]oxolan-3-ol |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S},4~{R})-4-[[3-[[2-azanyl-4-[[(3~{S})-1-oxidanylhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxy-phenyl]methylamino]oxolan-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1COCC1NCc1ccc(OC)c(Cn2c3ccccc3c3nc(N)nc(NC(CCC)CCO)c32)c1 |
| InChI | InChI | 1.06 | InChI=1S/C29H38N6O4/c1-3-6-20(11-12-36)32-28-27-26(33-29(30)34-28)21-7-4-5-8-23(21)35(27)15-19-13-18(9-10-25(19)38-2)14-31-22-16-39-17-24(22)37/h4-5,7-10,13,20,22,24,31,36-37H,3,6,11-12,14-17H2,1-2H3,(H3,30,32,33,34)/t20-,22+,24+/m0/s1 |
| InChIKey | InChI | 1.06 | GOSKAGBBCZLSSL-BGWNEDDSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc4cc(CN[C@@H]5COC[C@H]5O)ccc4OC)c12 |
| SMILES | CACTVS | 3.385 | CCC[CH](CCO)Nc1nc(N)nc2c3ccccc3n(Cc4cc(CN[CH]5COC[CH]5O)ccc4OC)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCC[C@@H](CCO)Nc1c2c(c3ccccc3n2Cc4cc(ccc4OC)CN[C@@H]5COC[C@H]5O)nc(n1)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCC(CCO)Nc1c2c(c3ccccc3n2Cc4cc(ccc4OC)CNC5COCC5O)nc(n1)N |
