A1BLO
(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
| Created: | 2024-12-16 |
| Last modified: | 2025-03-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 77 |
| Chiral Atom Count | 3 |
| Bond Count | 81 |
| Aromatic Bond Count | 21 |
Chemical Component Summary | |
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| 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 |
| Systematic Name (OpenEye OEToolkits) | (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 |
| Formula | C29 H38 N6 O4 |
| Molecular Weight | 534.65 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1COCC1NCc1ccc(OC)c(Cn2c3ccccc3c3nc(N)nc(NC(CCC)CCO)c32)c1 |
| SMILES | CACTVS | 3.385 | CCC[CH](CCO)Nc1nc(N)nc2c3ccccc3n(Cc4cc(CN[CH]5COC[CH]5O)ccc4OC)c12 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCC(CCO)Nc1c2c(c3ccccc3n2Cc4cc(ccc4OC)CNC5COCC5O)nc(n1)N |
| Canonical SMILES | CACTVS | 3.385 | CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc4cc(CN[C@@H]5COC[C@H]5O)ccc4OC)c12 |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC[C@@H](CCO)Nc1c2c(c3ccccc3n2Cc4cc(ccc4OC)CN[C@@H]5COC[C@H]5O)nc(n1)N |
| 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 |
Related Resource References
| Resource Name | Reference |
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| PubChem | 172677853 |
